N-[3-({[(1-cyclohexylpyrrolidin-3-yl)methyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 817102
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(CC(CNC(=O)Nc2cc(NC(=O)C)ccc2)CC1)C1CCCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C)NCC1CCN(C1)C1CCCCC1
• InChI: InChI=1S/C20H30N4O2/c1-15(25)22-17-6-5-7-18(12-17)23-20(26)21-13-16-10-11-24(14-16)19-8-3-2-4-9-19/h5-7,12,16,19H,2-4,8-11,13-14H2,1H3,(H,22,25)(H2,21,23,26)
• InChIKey: JYTNGAAYENRTHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(1-cyclohexylpyrrolidin-3-yl)methyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-[3-({[(1-cyclohexylpyrrolidin-3-yl)methyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-{3-[({[(1-cyclohexylpyrrolidin-3-yl)methyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.226516
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.2530646
• LogD (pH = 7.4): -0.51049453
• Log P: 2.2224627
• 摩尔折射率: 105.9409 cm^3
• 极化性: 39.706696 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.02
• LOG S: -4.39
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5