3-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 375571
• 分子式: C25H29N3O6
• 平均质量: 467.51426
• 单一同位素质量: 467.20563566
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)OC)OC)OC)C(=O)NCc1occc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(CC2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H29N3O6/c1-31-20-7-6-17(13-21(20)32-2)16-27-9-8-19-24(25(30)26-15-18-5-4-12-34-18)22(33-3)14-23(29)28(19)11-10-27/h4-7,12-14H,8-11,15-16H2,1-3H3,(H,26,30)
• InChIKey: MXXVJBHIDXSKSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(3,4-dimethoxybenzyl)-N-(2-furylmethyl)-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.349012
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.72634226
• LogD (pH = 7.4): 0.6156779
• Log P: 0.7523335
• 摩尔折射率: 128.8321 cm^3
• 极化性: 48.491352 Å^3
• 极化表面积: 93.48 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: 1
• Log P: 2.12
• LOG S: -3.06
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 5