N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 821644
• 分子式: C28H30ClN5O3
• 平均质量: 520.0225
• 单一同位素质量: 519.20371753
• SMILES: n1(nc(nc1C)C)CC(=O)N(Cc1c(nc2c(c1)ccc(c2)Cl)c1ccc(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(Cl)ccc2cc1CN(C(=O)Cn1nc(nc1C)C)CC1CCCO1
• InChI: InChI=1S/C28H30ClN5O3/c1-18-30-19(2)34(32-18)17-27(35)33(16-25-5-4-12-37-25)15-22-13-21-6-9-23(29)14-26(21)31-28(22)20-7-10-24(36-3)11-8-20/h6-11,13-14,25H,4-5,12,15-17H2,1-3H3
• InChIKey: LUEHNUOIXOUBEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-2-(dimethyl-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[7-chloro-2-(4-methoxyphenyl)-3-quinolinyl]methyl}-2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2039027
• LogD (pH = 7.4): 4.2055254
• Log P: 4.205546
• 摩尔折射率: 153.7216 cm^3
• 极化性: 57.211727 Å^3
• 极化表面积: 82.37 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: 7
• 质子供体: 0
• Log P: 4.82
• LOG S: -5.11
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 7