methyl 3-[(2E)-3-(furan-2-yl)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: 503532
• 分子式: C25H33N3O5
• 平均质量: 455.54662
• 单一同位素质量: 455.24202117
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1occc1)OCC1CN(CCC1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCN(C2)C)cc(=O)n2c1CCN(CC2)C/C=C/c1ccco1
• InChI: InChI=1S/C25H33N3O5/c1-26-10-3-6-19(17-26)18-33-22-16-23(29)28-14-13-27(11-4-7-20-8-5-15-32-20)12-9-21(28)24(22)25(30)31-2/h4-5,7-8,15-16,19H,3,6,9-14,17-18H2,1-2H3/b7-4+
• InChIKey: AFOLCZRHJLHLPV-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2E)-3-(furan-2-yl)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-(furan-2-yl)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-furyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9863515
• LogD (pH = 7.4): -0.5686592
• Log P: 1.4445761
• 摩尔折射率: 129.8322 cm^3
• 极化性: 48.764404 Å^3
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.08
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7