N-cyclopropyl-3-{[(2-methanesulfonamidoethyl)carbamoyl]amino}-4-methoxybenzamide

• ChemBase编号: 382380
• 分子式: C15H22N4O5S
• 平均质量: 370.42398
• 单一同位素质量: 370.13109082
• SMILES: S(=O)(=O)(NCCNC(=O)Nc1cc(C(=O)NC2CC2)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCNS(=O)(=O)C)C(=O)NC1CC1
• InChI: InChI=1S/C15H22N4O5S/c1-24-13-6-3-10(14(20)18-11-4-5-11)9-12(13)19-15(21)16-7-8-17-25(2,22)23/h3,6,9,11,17H,4-5,7-8H2,1-2H3,(H,18,20)(H2,16,19,21)
• InChIKey: VVRMTLGFFWBRNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{[(2-methanesulfonamidoethyl)carbamoyl]amino}-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-3-{[(2-methanesulfonamidoethyl)carbamoyl]amino}-4-methoxybenzamide
• 别名: N-cyclopropyl-4-methoxy-3-{[({2-[(methylsulfonyl)amino]ethyl}amino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 11.339262
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.9998028
• LogD (pH = 7.4): -0.99984735
• Log P: -0.99980205
• 摩尔折射率: 93.1385 cm^3
• 极化性: 35.63481 Å^3
• 极化表面积: 125.63 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: 5
• 质子供体: 4
• Log P: -0.24
• LOG S: -3.01
• 极化表面积: 125.63 Å^2
• 可自由旋转的化学键: 7