N-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide

• ChemBase编号: 837784
• 分子式: C33H37N5O4
• 平均质量: 567.67798
• 单一同位素质量: 567.28455469
• SMILES: c1(c(CN(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)Cc2occc2)cc2c(n1)cc(cc2)OC)N1CCCCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)Cc1ccc(cc1)N1CCNC1=O)Cc1ccco1)N1CCCCCC1
• InChI: InChI=1S/C33H37N5O4/c1-41-28-13-10-25-20-26(32(35-30(25)21-28)36-15-4-2-3-5-16-36)22-37(23-29-7-6-18-42-29)31(39)19-24-8-11-27(12-9-24)38-17-14-34-33(38)40/h6-13,18,20-21H,2-5,14-17,19,22-23H2,1H3,(H,34,40)
• InChIKey: JPCAKEWREUHQBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• 别名: N-{[2-(1-azepanyl)-7-methoxy-3-quinolinyl]methyl}-N-(2-furylmethyl)-2-[4-(2-oxo-1-imidazolidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.069064
• LogD (pH = 7.4): 4.565979
• Log P: 4.578398
• 摩尔折射率: 162.0502 cm^3
• 极化性: 62.655376 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.86
• LOG S: -7.39
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 8