{4-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 851589
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)c2ccc(CN3CCCC3)cc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C18H26N2O3/c21-13-16-12-20(9-10-23-14-16)18(22)17-5-3-15(4-6-17)11-19-7-1-2-8-19/h3-6,16,21H,1-2,7-14H2
• InChIKey: NTJWTYYMOHEVMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.475965
• LogD (pH = 7.4): -0.9222127
• Log P: 0.76361585
• 摩尔折射率: 90.9377 cm^3
• 极化性: 34.79556 Å^3
• 极化表面积: 53.01 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: -0.66
• LOG S: -2.27
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4