N-{[3-(cyclopentyloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 335683
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: N(C(=O)c1scnc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OC2CCCC2)ccc1
• Canonical SMILES: O=C(N([C@H]1CCCCNC1=O)Cc1cccc(c1)OC1CCCC1)c1scnc1
• InChI: InChI=1S/C22H27N3O3S/c26-21-19(10-3-4-11-24-21)25(22(27)20-13-23-15-29-20)14-16-6-5-9-18(12-16)28-17-7-1-2-8-17/h5-6,9,12-13,15,17,19H,1-4,7-8,10-11,14H2,(H,24,26)/t19-/m0/s1
• InChIKey: BHYABAHULRRZSN-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cyclopentyloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[3-(cyclopentyloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]-1,3-thiazole-5-carboxamide
• 别名: N-[3-(cyclopentyloxy)benzyl]-N-[(3S)-2-oxo-3-azepanyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.324276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.941009
• LogD (pH = 7.4): 2.9410129
• Log P: 2.9410133
• 摩尔折射率: 112.1021 cm^3
• 极化性: 43.100513 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 3.25
• LOG S: -4.39
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6