1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 460546
• 分子式: C13H22ClN3O2S
• 平均质量: 319.85068
• 单一同位素质量: 319.11212564
• SMILES: n1c(sc(c1Cl)CN1CCC(O)(CO)CCC1)N(C)C
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C13H22ClN3O2S/c1-16(2)12-15-11(14)10(20-12)8-17-6-3-4-13(19,9-18)5-7-17/h18-19H,3-9H2,1-2H3
• InChIKey: LHDOOMIMKMUMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(hydroxymethyl)azepan-4-ol

理论计算性质

JChem

• Acid pKa: 13.83643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.53486365
• LogD (pH = 7.4): 1.0738473
• Log P: 1.3914795
• 摩尔折射率: 83.912 cm^3
• 极化性: 31.716448 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.49
• LOG S: -0.11
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4