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

• ChemBase编号: 423342
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(O)ccc1)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)Cc1cccc(c1)O
• InChI: InChI=1S/C25H29N3O5/c1-17(21-8-5-13-33-21)26(2)25(31)24-20-9-10-27(16-18-6-4-7-19(29)14-18)11-12-28(20)23(30)15-22(24)32-3/h4-8,13-15,17,29H,9-12,16H2,1-3H3
• InChIKey: UHRJYCLQYPECCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-3-[(3-hydroxyphenyl)methyl]-9-methoxy-N-methyl-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]-3-[(3-hydroxyphenyl)methyl]-9-methoxy-N-methyl-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-3-(3-hydroxybenzyl)-9-methoxy-N-methyl-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: 9.418442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09530988
• LogD (pH = 7.4): 1.2571224
• Log P: 1.4043618
• 摩尔折射率: 127.2021 cm^3
• 极化性: 47.72167 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.36
• 极化表面积: 88.15 Å^2
• 可自由旋转的化学键: 5