N-[3-({[2-(propan-2-ylsulfanyl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 565225
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: C(=O)(Nc1cc(NC(=O)NCCSC(C)C)ccc1)C1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C1CCCC1)NCCSC(C)C
• InChI: InChI=1S/C18H27N3O2S/c1-13(2)24-11-10-19-18(23)21-16-9-5-8-15(12-16)20-17(22)14-6-3-4-7-14/h5,8-9,12-14H,3-4,6-7,10-11H2,1-2H3,(H,20,22)(H2,19,21,23)
• InChIKey: TWXYUJQHJQCEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[2-(propan-2-ylsulfanyl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[3-({[2-(isopropylsulfanyl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N-{3-[({[2-(isopropylthio)ethyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.160421
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.3659267
• LogD (pH = 7.4): 3.365926
• Log P: 3.3659267
• 摩尔折射率: 102.3503 cm^3
• 极化性: 38.288937 Å^3
• 极化表面积: 70.23 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: 2
• 质子供体: 3
• Log P: 3.76
• LOG S: -4.96
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 7