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

• ChemBase编号: 697587
• 分子式: C27H28ClN5O3
• 平均质量: 505.99592
• 单一同位素质量: 505.18806746
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N(C)C)CN(C(=O)CCn1nc(cc1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1ccc(n1)C)Cc1ccc2c(c1)OCO2)N(C)C
• InChI: InChI=1S/C27H28ClN5O3/c1-18-8-10-33(30-18)11-9-26(34)32(15-19-4-7-24-25(12-19)36-17-35-24)16-21-13-20-5-6-22(28)14-23(20)29-27(21)31(2)3/h4-8,10,12-14H,9,11,15-17H2,1-3H3
• InChIKey: SHACPZLKQQZLEA-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-(dimethylamino)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-(dimethylamino)quinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)-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): 4.3617487
• LogD (pH = 7.4): 4.4234166
• Log P: 4.424262
• 摩尔折射率: 150.4128 cm^3
• 极化性: 54.2543 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.72
• LOG S: -5.93
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7