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

• ChemBase编号: 393725
• 分子式: C26H29N3O6
• 平均质量: 479.52496
• 单一同位素质量: 479.20563566
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1ccc(cc1)OC)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)C(=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H29N3O6/c1-17(21-5-4-14-35-21)27-26(32)25-20-10-11-28(12-13-29(20)24(31)16-22(25)34-3)23(30)15-18-6-8-19(33-2)9-7-18/h4-9,14,16-17H,10-13,15H2,1-3H3,(H,27,32)
• InChIKey: NTVFYJYKCPETFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-9-methoxy-3-[2-(4-methoxyphenyl)acetyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-9-methoxy-3-[2-(4-methoxyphenyl)acetyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-9-methoxy-3-[(4-methoxyphenyl)acetyl]-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: 12.92431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66333985
• LogD (pH = 7.4): 0.6633397
• Log P: 0.66334087
• 摩尔折射率: 131.1682 cm^3
• 极化性: 49.348484 Å^3
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.58
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 5