4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 508858
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCOCC(C1)(O)CN1CCCC1)C
• InChI: InChI=1S/C17H28N4O3S/c1-3-18-16-19-13(2)14(25-16)15(22)21-8-9-24-12-17(23,11-21)10-20-6-4-5-7-20/h23H,3-12H2,1-2H3,(H,18,19)
• InChIKey: VCDPPTMYJTXWRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.260215
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0080338
• LogD (pH = 7.4): -1.4279522
• Log P: 0.207052
• 摩尔折射率: 99.4162 cm^3
• 极化性: 37.399963 Å^3
• 极化表面积: 77.93 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: 2
• Log P: -0.03
• LOG S: -3.4
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 5