N-(3-{[(2-methanesulfonamidoethyl)carbamoyl]amino}-2-methylphenyl)cyclopentanecarboxamide

• ChemBase编号: 563460
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S(=O)(=O)(NCCNC(=O)Nc1c(c(NC(=O)C2CCCC2)ccc1)C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)NC(=O)C1CCCC1)NCCNS(=O)(=O)C
• InChI: InChI=1S/C17H26N4O4S/c1-12-14(20-16(22)13-6-3-4-7-13)8-5-9-15(12)21-17(23)18-10-11-19-26(2,24)25/h5,8-9,13,19H,3-4,6-7,10-11H2,1-2H3,(H,20,22)(H2,18,21,23)
• InChIKey: MOBFJYVBNGYKOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.511021
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.0380533
• LogD (pH = 7.4): 1.0380238
• Log P: 1.0380536
• 摩尔折射率: 101.9944 cm^3
• 极化性: 38.690277 Å^3
• 极化表面积: 116.4 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: 4
• Log P: 1.62
• LOG S: -3.37
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 6