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

• ChemBase编号: 327947
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S(=O)(=O)(NCCNC(=O)Nc1ccc(CCC(=O)NC2CC2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)CCC(=O)NC1CC1)NCCNS(=O)(=O)C
• InChI: InChI=1S/C16H24N4O4S/c1-25(23,24)18-11-10-17-16(22)20-14-5-2-12(3-6-14)4-9-15(21)19-13-7-8-13/h2-3,5-6,13,18H,4,7-11H2,1H3,(H,19,21)(H2,17,20,22)
• InChIKey: VQQQUNRLIGFSJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.513257
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.41739714
• LogD (pH = 7.4): -0.4174264
• Log P: -0.41739672
• 摩尔折射率: 95.3277 cm^3
• 极化性: 36.942818 Å^3
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.53
• LOG S: -2.74
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 8