N-{[3-(cyclopentyloxy)phenyl]methyl}-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide

• ChemBase编号: 522830
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 426.19771383
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(OC2CCCC2)ccc1)c1c(ccs1)C
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1sccc1C)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C24H30N2O3S/c1-17-12-14-30-22(17)24(28)26(21-11-4-5-13-25-23(21)27)16-18-7-6-10-20(15-18)29-19-8-2-3-9-19/h6-7,10,12,14-15,19,21H,2-5,8-9,11,13,16H2,1H3,(H,25,27)/t21-/m0/s1
• InChIKey: UEPPLZAAXKVJKB-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cyclopentyloxy)phenyl]methyl}-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• IUPAC传统名: N-{[3-(cyclopentyloxy)phenyl]methyl}-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• 别名: N-[3-(cyclopentyloxy)benzyl]-3-methyl-N-[(3S)-2-oxo-3-azepanyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.761545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5760837
• LogD (pH = 7.4): 4.5760837
• Log P: 4.576084
• 摩尔折射率: 119.0407 cm^3
• 极化性: 45.71126 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.8
• LOG S: -5.32
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6