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

• ChemBase编号: 835211
• 分子式: C28H30ClN5O3
• 平均质量: 520.0225
• 单一同位素质量: 519.20371753
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N(C)C)CN(C(=O)CCn1nc(cc1C)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1nc(cc1C)C)Cc1ccc2c(c1)OCO2)N(C)C
• InChI: InChI=1S/C28H30ClN5O3/c1-18-11-19(2)34(31-18)10-9-27(35)33(15-20-5-8-25-26(12-20)37-17-36-25)16-22-13-21-6-7-23(29)14-24(21)30-28(22)32(3)4/h5-8,11-14H,9-10,15-17H2,1-4H3
• InChIKey: XPACJKYVAQLJBR-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-(3,5-dimethyl-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-(3,5-dimethylpyrazol-1-yl)propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)-3-quinolinyl]methyl}-3-(3,5-dimethyl-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): 4.5593543
• LogD (pH = 7.4): 4.6229534
• Log P: 4.623823
• 摩尔折射率: 155.5625 cm^3
• 极化性: 56.016243 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: 4.99
• LOG S: -6.43
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7