N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 566023
• 分子式: C32H29ClN4O4
• 平均质量: 569.05006
• 单一同位素质量: 568.18773311
• SMILES: c1(nc2c(cc1CN(C(=O)CCn1nc(cc1)C)Cc1cc3c(OCO3)cc1)ccc(c2)Cl)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2cc(Cl)ccc2cc1CN(C(=O)CCn1ccc(n1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H29ClN4O4/c1-21-11-13-37(35-21)14-12-31(38)36(18-22-7-10-29-30(15-22)41-20-40-29)19-24-16-23-8-9-25(33)17-27(23)34-32(24)26-5-3-4-6-28(26)39-2/h3-11,13,15-17H,12,14,18-20H2,1-2H3
• InChIKey: ZJVBSJUZTZGKPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.5959682
• LogD (pH = 7.4): 5.59715
• Log P: 5.597165
• 摩尔折射率: 166.8981 cm^3
• 极化性: 62.909855 Å^3
• 极化表面积: 78.71 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: 7
• 质子供体: 0
• Log P: 4.87
• LOG S: -7.25
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 8