N-[(4-hydroxyazepan-4-yl)methyl]-2-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 597256
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: n1c(sc2c1ccc(C(=O)NCC1(CCNCCC1)O)c2)C
• Canonical SMILES: Cc1sc2c(n1)ccc(c2)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C16H21N3O2S/c1-11-19-13-4-3-12(9-14(13)22-11)15(20)18-10-16(21)5-2-7-17-8-6-16/h3-4,9,17,21H,2,5-8,10H2,1H3,(H,18,20)
• InChIKey: OEJFBCHJEAZELY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-2-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-2-methyl-1,3-benzothiazole-6-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-2-methyl-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.175676
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.501866
• LogD (pH = 7.4): -1.6523466
• Log P: 0.70564044
• 摩尔折射率: 86.5274 cm^3
• 极化性: 34.52509 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.7
• LOG S: -2.13
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3