1-[2-methoxy-4-({[2-(2-methoxyphenyl)ethyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 353179
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: N(CC(COc1c(cc(cc1)CNCCc1c(OC)cccc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNCCc2ccccc2OC)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C24H36N2O4/c1-18(2)26(3)16-21(27)17-30-23-11-10-19(14-24(23)29-5)15-25-13-12-20-8-6-7-9-22(20)28-4/h6-11,14,18,21,25,27H,12-13,15-17H2,1-5H3
• InChIKey: VWWHHZYSXBPULS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-({[2-(2-methoxyphenyl)ethyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({[2-(2-methoxyphenyl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({[2-(2-methoxyphenyl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079118
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2503104
• LogD (pH = 7.4): -0.6956521
• Log P: 3.2334077
• 摩尔折射率: 121.2122 cm^3
• 极化性: 47.64723 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.3
• LOG S: -3.03
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 10