N-[3-({ethyl[(1-methylpyrrolidin-3-yl)methyl]carbamoyl}amino)phenyl]butanamide

• ChemBase编号: 695394
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(=O)(N(CC1CN(CC1)C)CC)Nc1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)NC(=O)N(CC1CCN(C1)C)CC
• InChI: InChI=1S/C19H30N4O2/c1-4-7-18(24)20-16-8-6-9-17(12-16)21-19(25)23(5-2)14-15-10-11-22(3)13-15/h6,8-9,12,15H,4-5,7,10-11,13-14H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: PQBCANCFHINOCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.071198
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0029274
• LogD (pH = 7.4): 0.63123435
• Log P: 2.1487806
• 摩尔折射率: 103.7999 cm^3
• 极化性: 38.593098 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.79
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7