1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(2-methoxyphenyl)propan-1-one

• ChemBase编号: 388587
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H30N2O4/c1-25-18-7-3-2-6-17(18)8-9-19(23)22-12-13-26-16-20(24,15-22)14-21-10-4-5-11-21/h2-3,6-7,24H,4-5,8-16H2,1H3
• InChIKey: HDAQBBBHWAOPND-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]-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(2-methoxyphenyl)propan-1-one
• 别名: 4-[3-(2-methoxyphenyl)propanoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.6

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.264586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2055192
• LogD (pH = 7.4): -0.6559059
• Log P: 1.0376763
• 摩尔折射率: 100.5321 cm^3
• 极化性: 39.38129 Å^3
• 极化表面积: 62.24 Å^2