N-[3-({cyclopentyl[2-(dimethylamino)ethyl]carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase编号: 394025
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(=O)(N(CCN(C)C)C1CCCC1)Nc1cc(N(C(=O)C)C)ccc1
• Canonical SMILES: CN(CCN(C(=O)Nc1cccc(c1)N(C(=O)C)C)C1CCCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-15(24)22(4)18-11-7-8-16(14-18)20-19(25)23(13-12-21(2)3)17-9-5-6-10-17/h7-8,11,14,17H,5-6,9-10,12-13H2,1-4H3,(H,20,25)
• InChIKey: BMOZBJXSNVVVPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({cyclopentyl[2-(dimethylamino)ethyl]carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC传统名: N-[3-({cyclopentyl[2-(dimethylamino)ethyl]carbamoyl}amino)phenyl]-N-methylacetamide
• 别名: N-{3-[({cyclopentyl[2-(dimethylamino)ethyl]amino}carbonyl)amino]phenyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.103542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.052849
• LogD (pH = 7.4): 0.702822
• Log P: 1.7998856
• 摩尔折射率: 101.8023 cm^3
• 极化性: 38.59236 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.28
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6