3-({[3-(aminomethyl)phenyl]carbamoyl}(methyl)amino)-N-methylbutanamide

• ChemBase编号: 823622
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: C(=O)(N(C(CC(=O)NC)C)C)Nc1cc(CN)ccc1
• Canonical SMILES: CNC(=O)CC(N(C(=O)Nc1cccc(c1)CN)C)C
• InChI: InChI=1S/C14H22N4O2/c1-10(7-13(19)16-2)18(3)14(20)17-12-6-4-5-11(8-12)9-15/h4-6,8,10H,7,9,15H2,1-3H3,(H,16,19)(H,17,20)
• InChIKey: ZJTQJVGNFOSTHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.337176
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.9324203
• LogD (pH = 7.4): -1.6998172
• Log P: -0.0011642617
• 摩尔折射率: 79.7862 cm^3
• 极化性: 30.127657 Å^3
• 极化表面积: 87.46 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: -0.76
• LOG S: -1.89
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5