1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 493225
• 分子式: C13H20N2O3S
• 平均质量: 284.3745
• 单一同位素质量: 284.11946351
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C13H20N2O3S/c1-10-12(19-9-14-10)2-3-13(17)15-4-5-18-8-11(6-15)7-16/h9,11,16H,2-8H2,1H3
• InChIKey: SYHSIEIYZHAPDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: {4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23657545
• LogD (pH = 7.4): -0.23624617
• Log P: -0.23624197
• 摩尔折射率: 73.2444 cm^3
• 极化性: 28.302696 Å^3
• 极化表面积: 62.66 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: 1
• Log P: -0.19
• LOG S: -2.42
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4