1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 505032
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H28N2O3S/c1-25-17-6-4-16(5-7-17)12-18(22)21-10-11-24-15-19(23,14-21)13-20-8-2-3-9-20/h4-7,23H,2-3,8-15H2,1H3
• InChIKey: GRTMEHULLHNGLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[4-(methylsulfanyl)phenyl]ethanone
• 别名: 4-{[4-(methylthio)phenyl]acetyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.26457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8641994
• LogD (pH = 7.4): -0.3145861
• Log P: 1.378996
• 摩尔折射率: 102.2268 cm^3
• 极化性: 39.898922 Å^3
• 极化表面积: 53.01 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: 2.36
• LOG S: -2.64
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5