N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 536458
• 分子式: C25H28N4O4S
• 平均质量: 480.57922
• 单一同位素质量: 480.1831264
• SMILES: N(C(=O)c1scnc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)c1cncs1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C25H28N4O4S/c1-32-22-14-18(8-9-21(22)33-13-10-19-6-2-4-11-27-19)16-29(25(31)23-15-26-17-34-23)20-7-3-5-12-28-24(20)30/h2,4,6,8-9,11,14-15,17,20H,3,5,7,10,12-13,16H2,1H3,(H,28,30)/t20-/m0/s1
• InChIKey: VPEMLDNSNIAVSY-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-1,3-thiazole-5-carboxamide
• 别名: N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2340975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0659735
• LogD (pH = 7.4): 2.2509155
• Log P: 2.2539256
• 摩尔折射率: 128.785 cm^3
• 极化性: 49.456116 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.52
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 8