N-(4-chloro-3-{[cyclopropyl(pyridin-3-ylmethyl)carbamoyl]amino}phenyl)-2-methoxyacetamide

• ChemBase编号: 848266
• 分子式: C19H21ClN4O3
• 平均质量: 388.84804
• 单一同位素质量: 388.13021823
• SMILES: C(=O)(N(C1CC1)Cc1cnccc1)Nc1cc(NC(=O)COC)ccc1Cl
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)N(C1CC1)Cc1cccnc1)Cl
• InChI: InChI=1S/C19H21ClN4O3/c1-27-12-18(25)22-14-4-7-16(20)17(9-14)23-19(26)24(15-5-6-15)11-13-3-2-8-21-10-13/h2-4,7-10,15H,5-6,11-12H2,1H3,(H,22,25)(H,23,26)
• InChIKey: KSOUQVRXVYMOIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-{[cyclopropyl(pyridin-3-ylmethyl)carbamoyl]amino}phenyl)-2-methoxyacetamide
• IUPAC传统名: N-(4-chloro-3-{[cyclopropyl(pyridin-3-ylmethyl)carbamoyl]amino}phenyl)-2-methoxyacetamide
• 别名: N-[4-chloro-3-({[cyclopropyl(pyridin-3-ylmethyl)amino]carbonyl}amino)phenyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.835968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8925428
• LogD (pH = 7.4): 1.9637376
• Log P: 1.9647615
• 摩尔折射率: 105.1792 cm^3
• 极化性: 39.171978 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.22
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7