1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 433234
• 分子式: C16H25N3O3S2
• 平均质量: 371.518
• 单一同位素质量: 371.13373368
• SMILES: c1(nc(cs1)C)SCC(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CSc1scc(n1)C
• InChI: InChI=1S/C16H25N3O3S2/c1-13-8-23-15(17-13)24-9-14(20)19-6-7-22-12-16(21,11-19)10-18-4-2-3-5-18/h8,21H,2-7,9-12H2,1H3
• InChIKey: BHFSYWPUAVWAOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: 4-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8609252
• LogD (pH = 7.4): -1.3112724
• Log P: 0.38231015
• 摩尔折射率: 96.4246 cm^3
• 极化性: 37.689915 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.23
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5