2-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzoic acid

• ChemBase编号: 818242
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC(OCCC1)CN1CCCC1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C18H26N2O3/c21-18(22)17-7-2-1-6-15(17)12-20-10-5-11-23-16(14-20)13-19-8-3-4-9-19/h1-2,6-7,16H,3-5,8-14H2,(H,21,22)
• InChIKey: XMCMKPKUWWPTGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzoic acid
• 别名: 2-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.1741626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3498068
• LogD (pH = 7.4): -0.9823441
• Log P: -0.886652
• 摩尔折射率: 91.0271 cm^3
• 极化性: 35.192284 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: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.95
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5