N-(3-{[(cyclopropylmethyl)(2-methoxyethyl)carbamoyl]amino}phenyl)-N-methylacetamide

• ChemBase编号: 429076
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(N(CC1CC1)CCOC)Nc1cc(N(C(=O)C)C)ccc1
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)N(C(=O)C)C)CC1CC1
• InChI: InChI=1S/C17H25N3O3/c1-13(21)19(2)16-6-4-5-15(11-16)18-17(22)20(9-10-23-3)12-14-7-8-14/h4-6,11,14H,7-10,12H2,1-3H3,(H,18,22)
• InChIKey: WBGGPFXURLQJNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.118376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.160141
• LogD (pH = 7.4): 1.1601402
• Log P: 1.160141
• 摩尔折射率: 90.3555 cm^3
• 极化性: 34.08917 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.08
• LOG S: -2.45
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7