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

• ChemBase编号: 682611
• 分子式: C20H34N2O4
• 平均质量: 366.49496
• 单一同位素质量: 366.25185758
• SMILES: N(CC(COc1c(cc(CN2CCCOCC2)cc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN1CCOCCC1
• InChI: InChI=1S/C20H34N2O4/c1-16(2)21(3)14-18(23)15-26-19-7-6-17(12-20(19)24-4)13-22-8-5-10-25-11-9-22/h6-7,12,16,18,23H,5,8-11,13-15H2,1-4H3
• InChIKey: OLEMEISFQFFFKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.853049
• LogD (pH = 7.4): -0.70748025
• Log P: 1.6024519
• 摩尔折射率: 104.616 cm^3
• 极化性: 41.095226 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.88
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9