N-ethyl-4-({[1-(methoxymethyl)cyclopropyl](methyl)carbamoyl}amino)-N-phenylbenzamide

• ChemBase编号: 422970
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N(C1(CC1)COC)C)Nc1ccc(C(=O)N(c2ccccc2)CC)cc1
• Canonical SMILES: COCC1(CC1)N(C(=O)Nc1ccc(cc1)C(=O)N(c1ccccc1)CC)C
• InChI: InChI=1S/C22H27N3O3/c1-4-25(19-8-6-5-7-9-19)20(26)17-10-12-18(13-11-17)23-21(27)24(2)22(14-15-22)16-28-3/h5-13H,4,14-16H2,1-3H3,(H,23,27)
• InChIKey: VSNLRKCLNFRSIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-({[1-(methoxymethyl)cyclopropyl](methyl)carbamoyl}amino)-N-phenylbenzamide
• IUPAC传统名: N-ethyl-4-({[1-(methoxymethyl)cyclopropyl](methyl)carbamoyl}amino)-N-phenylbenzamide
• 别名: N-ethyl-4-({[[1-(methoxymethyl)cyclopropyl](methyl)amino]carbonyl}amino)-N-phenylbenzamide

理论计算性质

JChem

• Acid pKa: 12.709897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9798794
• LogD (pH = 7.4): 2.9798772
• Log P: 2.9798794
• 摩尔折射率: 110.9334 cm^3
• 极化性: 41.802967 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.77
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7