3-{[(cyclopropylmethyl)(2-methoxyethyl)carbamoyl]amino}-2-methylbenzamide

• ChemBase编号: 589474
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C(=O)(Nc1c(c(C(=O)N)ccc1)C)N(CC1CC1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1C)C(=O)N)CC1CC1
• InChI: InChI=1S/C16H23N3O3/c1-11-13(15(17)20)4-3-5-14(11)18-16(21)19(8-9-22-2)10-12-6-7-12/h3-5,12H,6-10H2,1-2H3,(H2,17,20)(H,18,21)
• InChIKey: VUAGIPWUFBACLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(cyclopropylmethyl)(2-methoxyethyl)carbamoyl]amino}-2-methylbenzamide
• IUPAC传统名: 3-{[cyclopropylmethyl(2-methoxyethyl)carbamoyl]amino}-2-methylbenzamide
• 别名: 3-({[(cyclopropylmethyl)(2-methoxyethyl)amino]carbonyl}amino)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.244876
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4224256
• LogD (pH = 7.4): 1.4224256
• Log P: 1.4224262
• 摩尔折射率: 86.4962 cm^3
• 极化性: 31.978561 Å^3
• 极化表面积: 84.66 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: 1.22
• LOG S: -2.47
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7