3-(benzylsulfanyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase编号: 445325
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: N1(C(=O)CCSCc2ccccc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CCSCc1ccccc1
• InChI: InChI=1S/C20H30N2O3S/c23-19(8-13-26-14-18-6-2-1-3-7-18)22-11-12-25-17-20(24,16-22)15-21-9-4-5-10-21/h1-3,6-7,24H,4-5,8-17H2
• InChIKey: DQFCWFWUPCXLEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzylsulfanyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-(benzylsulfanyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: 4-[3-(benzylthio)propanoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.647918
• LogD (pH = 7.4): -0.09830467
• Log P: 1.5952775
• 摩尔折射率: 106.489 cm^3
• 极化性: 41.760654 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.73
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7