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

• ChemBase编号: 844926
• 分子式: C23H25N3O3S2
• 平均质量: 455.5929
• 单一同位素质量: 455.13373368
• SMILES: N(C(=O)c1scnc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCCc2cscc2)ccc1
• Canonical SMILES: O=C(N([C@H]1CCCCNC1=O)Cc1cccc(c1)OCCc1ccsc1)c1scnc1
• InChI: InChI=1S/C23H25N3O3S2/c27-22-20(6-1-2-9-25-22)26(23(28)21-13-24-16-31-21)14-18-4-3-5-19(12-18)29-10-7-17-8-11-30-15-17/h3-5,8,11-13,15-16,20H,1-2,6-7,9-10,14H2,(H,25,27)/t20-/m0/s1
• InChIKey: RPSOMISVHQQQCY-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.378194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3798833
• LogD (pH = 7.4): 3.3798873
• Log P: 3.3798878
• 摩尔折射率: 122.1623 cm^3
• 极化性: 46.48403 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.05
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8