N-(3-{[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)carbamoyl]amino}phenyl)cyclopentanecarboxamide

• ChemBase编号: 498986
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2cc(NC(=O)C3CCCC3)ccc2)C)CC1
• Canonical SMILES: O=C(C1CCCC1)Nc1cccc(c1)NC(=O)N(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C18H25N3O4S/c1-21(16-9-10-26(24,25)12-16)18(23)20-15-8-4-7-14(11-15)19-17(22)13-5-2-3-6-13/h4,7-8,11,13,16H,2-3,5-6,9-10,12H2,1H3,(H,19,22)(H,20,23)
• InChIKey: PBRCAOIKBCLLGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)carbamoyl]amino}phenyl)cyclopentanecarboxamide
• IUPAC传统名: N-(3-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)carbamoyl]amino}phenyl)cyclopentanecarboxamide
• 别名: N-[3-({[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]carbonyl}amino)phenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.038649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0114903
• LogD (pH = 7.4): 1.0114894
• Log P: 1.0114903
• 摩尔折射率: 101.4063 cm^3
• 极化性: 38.725517 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 0.78
• LOG S: -2.63
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4