3-[({[3-(cyclopentyloxy)phenyl]carbamoyl}amino)methyl]-N,N-dimethylbenzamide

• ChemBase编号: 366171
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(c1cc(CNC(=O)Nc2cc(OC3CCCC3)ccc2)ccc1)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)OC1CCCC1)NCc1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C22H27N3O3/c1-25(2)21(26)17-8-5-7-16(13-17)15-23-22(27)24-18-9-6-12-20(14-18)28-19-10-3-4-11-19/h5-9,12-14,19H,3-4,10-11,15H2,1-2H3,(H2,23,24,27)
• InChIKey: WHJCLFVUGKGASM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[3-(cyclopentyloxy)phenyl]carbamoyl}amino)methyl]-N,N-dimethylbenzamide
• IUPAC传统名: 3-[({[3-(cyclopentyloxy)phenyl]carbamoyl}amino)methyl]-N,N-dimethylbenzamide
• 别名: 3-{[({[3-(cyclopentyloxy)phenyl]amino}carbonyl)amino]methyl}-N,N-dimethylbenzamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.128225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3205826
• LogD (pH = 7.4): 3.3205822
• Log P: 3.3205829
• 摩尔折射率: 110.8552 cm^3
• 极化性: 41.603134 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.38
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6