4-methyl-5-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 609191
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: c1(C(=O)N2CC(OCCC2)CN2CCCCC2)c(nc(s1)N)C
• Canonical SMILES: Nc1nc(c(s1)C(=O)N1CCCOC(C1)CN1CCCCC1)C
• InChI: InChI=1S/C16H26N4O2S/c1-12-14(23-16(17)18-12)15(21)20-8-5-9-22-13(11-20)10-19-6-3-2-4-7-19/h13H,2-11H2,1H3,(H2,17,18)
• InChIKey: JGXFPQAAKZEZOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-methyl-5-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,3-thiazol-2-amine
• 别名: 4-methyl-5-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.823076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.050453
• LogD (pH = 7.4): -0.29561564
• Log P: 0.8194017
• 摩尔折射率: 92.4587 cm^3
• 极化性: 34.909706 Å^3
• 极化表面积: 71.69 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: 0.2
• LOG S: -3.15
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 3