methyl 3-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 350307
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1c(OC)cccc1)OCC1CN(CCC1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCN(C2)C)cc(=O)n2c1CCN(CC2)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C28H37N3O5/c1-29-13-6-8-21(19-29)20-36-25-18-26(32)31-17-16-30(15-12-23(31)27(25)28(33)35-3)14-7-10-22-9-4-5-11-24(22)34-2/h4-5,7,9-11,18,21H,6,8,12-17,19-20H2,1-3H3/b10-7+
• InChIKey: OKMHPHSNHVPKKJ-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-9-[(1-methyl-3-piperidinyl)methoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4390228
• LogD (pH = 7.4): 0.17307195
• Log P: 2.2266583
• 摩尔折射率: 143.9045 cm^3
• 极化性: 54.403988 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.14
• LOG S: -2.76
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7