2-[4-({cyclopropyl[(2-ethoxyphenyl)methyl]carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase编号: 755437
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N(Cc1c(OCC)cccc1)C1CC1)Nc1ccc(CC(=O)NC)cc1
• Canonical SMILES: CCOc1ccccc1CN(C(=O)Nc1ccc(cc1)CC(=O)NC)C1CC1
• InChI: InChI=1S/C22H27N3O3/c1-3-28-20-7-5-4-6-17(20)15-25(19-12-13-19)22(27)24-18-10-8-16(9-11-18)14-21(26)23-2/h4-11,19H,3,12-15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: OFXUZFHFHQVMAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({cyclopropyl[(2-ethoxyphenyl)methyl]carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC传统名: 2-[4-({cyclopropyl[(2-ethoxyphenyl)methyl]carbamoyl}amino)phenyl]-N-methylacetamide
• 别名: 2-[4-({[cyclopropyl(2-ethoxybenzyl)amino]carbonyl}amino)phenyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.348758
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7684188
• LogD (pH = 7.4): 2.7684183
• Log P: 2.7684188
• 摩尔折射率: 110.4532 cm^3
• 极化性: 41.81855 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.57
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8