1-[2-methoxy-5-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 362632
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: c1(OCC(CN2CCCC2)O)c(ccc(c1)CN1CCCOCC1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CN1CCOCCC1
• InChI: InChI=1S/C20H32N2O4/c1-24-19-6-5-17(14-22-9-4-11-25-12-10-22)13-20(19)26-16-18(23)15-21-7-2-3-8-21/h5-6,13,18,23H,2-4,7-12,14-16H2,1H3
• InChIKey: XKTGMZFLXOAVLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078949
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.999754
• LogD (pH = 7.4): -0.6509954
• Log P: 1.2348664
• 摩尔折射率: 102.9896 cm^3
• 极化性: 40.368122 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.03
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8