N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 706563
• 分子式: C27H24ClN3O5
• 平均质量: 505.94956
• 单一同位素质量: 505.14044856
• SMILES: c1(c(CN(C(=O)c2cc3c(OCO3)cc2)Cc2occc2)cc2c(n1)cc(cc2)Cl)N1CCOCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc2c(c1)OCO2)Cc1ccco1)N1CCOCC1
• InChI: InChI=1S/C27H24ClN3O5/c28-21-5-3-18-12-20(26(29-23(18)14-21)30-7-10-33-11-8-30)15-31(16-22-2-1-9-34-22)27(32)19-4-6-24-25(13-19)36-17-35-24/h1-6,9,12-14H,7-8,10-11,15-17H2
• InChIKey: XHRWJHWFOZRQSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[7-chloro-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.601342
• LogD (pH = 7.4): 4.648725
• Log P: 4.649365
• 摩尔折射率: 134.8555 cm^3
• 极化性: 52.315178 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.4
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 6