[4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-1,4-oxazepan-6-yl]methanol

• ChemBase编号: 671832
• 分子式: C12H18N2O4S
• 平均质量: 286.34732
• 单一同位素质量: 286.09872807
• SMILES: c1(C(=O)N2CC(COCC2)CO)c(nc(s1)OC)C
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1sc(nc1C)OC
• InChI: InChI=1S/C12H18N2O4S/c1-8-10(19-12(13-8)17-2)11(16)14-3-4-18-7-9(5-14)6-15/h9,15H,3-7H2,1-2H3
• InChIKey: LSQXRMFSVLEYPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13439734
• LogD (pH = 7.4): -0.13439727
• Log P: -0.13439727
• 摩尔折射率: 70.3745 cm^3
• 极化性: 27.037516 Å^3
• 极化表面积: 71.89 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: 5
• 质子供体: 1
• Log P: -1.19
• LOG S: -1.58
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 3