N-{[4-hydroxy-1-(1,3-thiazol-2-ylmethyl)azepan-4-yl]methyl}benzamide

• ChemBase编号: 706464
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: n1c(scc1)CN1CCC(CNC(=O)c2ccccc2)(O)CCC1
• Canonical SMILES: O=C(c1ccccc1)NCC1(O)CCCN(CC1)Cc1nccs1
• InChI: InChI=1S/C18H23N3O2S/c22-17(15-5-2-1-3-6-15)20-14-18(23)7-4-10-21(11-8-18)13-16-19-9-12-24-16/h1-3,5-6,9,12,23H,4,7-8,10-11,13-14H2,(H,20,22)
• InChIKey: NPDJVTSRGHAMOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-hydroxy-1-(1,3-thiazol-2-ylmethyl)azepan-4-yl]methyl}benzamide
• IUPAC传统名: N-{[4-hydroxy-1-(1,3-thiazol-2-ylmethyl)azepan-4-yl]methyl}benzamide
• 别名: N-{[4-hydroxy-1-(1,3-thiazol-2-ylmethyl)-4-azepanyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.263533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5749185
• LogD (pH = 7.4): 1.0001593
• Log P: 1.2818301
• 摩尔折射率: 95.4587 cm^3
• 极化性: 36.688393 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.2
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5