2-(carbamoylamino)-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]acetamide

• ChemBase编号: 733545
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: C(=O)(NCC(=O)NC(c1ccc(cc1)OC)c1ccncc1)N
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)CNC(=O)N
• InChI: InChI=1S/C16H18N4O3/c1-23-13-4-2-11(3-5-13)15(12-6-8-18-9-7-12)20-14(21)10-19-16(17)22/h2-9,15H,10H2,1H3,(H,20,21)(H3,17,19,22)
• InChIKey: KVGGODDIGMWVDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-[(4-methoxyphenyl)(pyridin-4-yl)methyl]glycinamide

理论计算性质

JChem

• Acid pKa: 12.529695
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.21835588
• LogD (pH = 7.4): -0.1136369
• Log P: -0.112071425
• 摩尔折射率: 84.0445 cm^3
• 极化性: 32.47487 Å^3
• 极化表面积: 106.34 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: 4
• 质子供体: 3
• Log P: -0.2
• LOG S: -1.33
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 6