3-({[(1R,2R)-2-(benzyloxy)cyclopentyl]carbamoyl}amino)-N,N-dimethylbenzamide

• ChemBase编号: 760188
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N[C@H]1[C@H](OCc2ccccc2)CCC1)Nc1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N(C)C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-25(2)21(26)17-10-6-11-18(14-17)23-22(27)24-19-12-7-13-20(19)28-15-16-8-4-3-5-9-16/h3-6,8-11,14,19-20H,7,12-13,15H2,1-2H3,(H2,23,24,27)/t19-,20-/m1/s1
• InChIKey: BLWJJXLIHJPGRR-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1R,2R)-2-(benzyloxy)cyclopentyl]carbamoyl}amino)-N,N-dimethylbenzamide
• IUPAC传统名: 3-({[(1R,2R)-2-(benzyloxy)cyclopentyl]carbamoyl}amino)-N,N-dimethylbenzamide
• 别名: 3-[({[(1R,2R)-2-(benzyloxy)cyclopentyl]amino}carbonyl)amino]-N,N-dimethylbenzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.97

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.179542
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0464768
• LogD (pH = 7.4): 3.0464764
• Log P: 3.046477
• 摩尔折射率: 110.5047 cm^3
• 极化性: 41.61867 Å^3
• 极化表面积: 70.67 Å^2