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

• ChemBase编号: 337769
• 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(Cc1c(OCC=C)cccc1)CC2)OCC1CN(CCC1)C)C(=O)OC
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCC1CCCN(C1)C
• InChI: InChI=1S/C28H37N3O5/c1-4-16-35-24-10-6-5-9-22(24)19-30-13-11-23-27(28(33)34-3)25(17-26(32)31(23)15-14-30)36-20-21-8-7-12-29(2)18-21/h4-6,9-10,17,21H,1,7-8,11-16,18-20H2,2-3H3
• InChIKey: DMZPWRWHLGHVOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[2-(allyloxy)benzyl]-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): -2.8084457
• LogD (pH = 7.4): 0.13221781
• Log P: 2.3479924
• 摩尔折射率: 142.7486 cm^3
• 极化性: 54.326496 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.44
• LOG S: -2.79
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 9