N-(5-{[(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)carbamoyl]amino}-2-methylphenyl)cyclopentanecarboxamide

• ChemBase编号: 856320
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1cc(NC(=O)C2CCCC2)c(cc1)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C1CCCC1)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C18H23N3O4S/c1-12-6-7-14(10-16(12)21-17(22)13-4-2-3-5-13)19-18(23)20-15-8-9-26(24,25)11-15/h6-10,13,15H,2-5,11H2,1H3,(H,21,22)(H2,19,20,23)
• InChIKey: FWUTWURSVNOPAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)carbamoyl]amino}-2-methylphenyl)cyclopentanecarboxamide
• IUPAC传统名: N-(5-{[(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)carbamoyl]amino}-2-methylphenyl)cyclopentanecarboxamide
• 别名: N-[5-({[(1,1-dioxido-2,3-dihydro-3-thienyl)amino]carbonyl}amino)-2-methylphenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.424253
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6174004
• LogD (pH = 7.4): 1.6174
• Log P: 1.6174004
• 摩尔折射率: 101.4609 cm^3
• 极化性: 38.404263 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.69
• LOG S: -3.4
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4