1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 622343
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)CCc1scnc1C)C
• InChI: InChI=1S/C16H27N3O2S/c1-13-14(22-12-17-13)5-6-15(20)19-9-4-7-16(21,8-10-19)11-18(2)3/h12,21H,4-11H2,1-3H3
• InChIKey: QBPURVWRBVCJIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 4-[(dimethylamino)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8795013
• LogD (pH = 7.4): -1.3704165
• Log P: 0.39641017
• 摩尔折射率: 89.5978 cm^3
• 极化性: 34.603386 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.9
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5