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

• ChemBase编号: 491121
• 分子式: C26H29N3O6
• 平均质量: 479.52496
• 单一同位素质量: 479.20563566
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1occc1)CC2)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc(cc1)OC)CCN(CC2)C(=O)CCc1ccco1
• InChI: InChI=1S/C26H29N3O6/c1-33-19-7-5-18(6-8-19)17-27-26(32)25-21-11-12-28(23(30)10-9-20-4-3-15-35-20)13-14-29(21)24(31)16-22(25)34-2/h3-8,15-16H,9-14,17H2,1-2H3,(H,27,32)
• InChIKey: VQCGODWGLBFNGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(furan-2-yl)propanoyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[3-(furan-2-yl)propanoyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[3-(2-furyl)propanoyl]-9-methoxy-N-(4-methoxybenzyl)-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: 14.901603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5354262
• LogD (pH = 7.4): 0.53542703
• Log P: 0.53542703
• 摩尔折射率: 131.5044 cm^3
• 极化性: 49.3495 Å^3
• 极化表面积: 101.32 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: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -4.41
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6