N-(2-{[(2-methoxy-6-methylphenyl)carbamoyl]amino}ethyl)-2-methylpropanamide

• ChemBase编号: 468265
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(NC(=O)NCCNC(=O)C(C)C)c(OC)cccc1C
• Canonical SMILES: COc1cccc(c1NC(=O)NCCNC(=O)C(C)C)C
• InChI: InChI=1S/C15H23N3O3/c1-10(2)14(19)16-8-9-17-15(20)18-13-11(3)6-5-7-12(13)21-4/h5-7,10H,8-9H2,1-4H3,(H,16,19)(H2,17,18,20)
• InChIKey: YVSFIQRAEWPDAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(2-methoxy-6-methylphenyl)carbamoyl]amino}ethyl)-2-methylpropanamide
• IUPAC传统名: N-(2-{[(2-methoxy-6-methylphenyl)carbamoyl]amino}ethyl)-2-methylpropanamide
• 别名: N-[2-({[(2-methoxy-6-methylphenyl)amino]carbonyl}amino)ethyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.099369
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7222216
• LogD (pH = 7.4): 1.7222135
• Log P: 1.7222217
• 摩尔折射率: 82.5938 cm^3
• 极化性: 31.061428 Å^3
• 极化表面积: 79.46 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: 3
• Log P: 1.39
• LOG S: -2.53
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6