4-(6-chloro-1,3-benzothiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 792100
• 分子式: C17H22ClN3O2S
• 平均质量: 367.89348
• 单一同位素质量: 367.11212564
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H22ClN3O2S/c18-13-3-4-14-15(9-13)24-16(19-14)21-7-8-23-12-17(22,11-21)10-20-5-1-2-6-20/h3-4,9,22H,1-2,5-8,10-12H2
• InChIKey: GFGNLZMZWKMQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-chloro-1,3-benzothiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(6-chloro-1,3-benzothiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(6-chloro-1,3-benzothiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.265188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.042946797
• LogD (pH = 7.4): 1.6506251
• Log P: 3.0091856
• 摩尔折射率: 96.3221 cm^3
• 极化性: 38.42727 Å^3
• 极化表面积: 48.83 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: 1
• Log P: 2.74
• LOG S: -3.3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3