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

• ChemBase编号: 672773
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N(CC(COc1c(cc(cc1)CNCCc1ncccc1C)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNCCc2ncccc2C)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C23H35N3O3/c1-17(2)26(4)15-20(27)16-29-22-9-8-19(13-23(22)28-5)14-24-12-10-21-18(3)7-6-11-25-21/h6-9,11,13,17,20,24,27H,10,12,14-16H2,1-5H3
• InChIKey: SLRNYMMSWKXDJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079114
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7728975
• LogD (pH = 7.4): -1.0666336
• Log P: 2.7166514
• 摩尔折射率: 117.0555 cm^3
• 极化性: 45.995472 Å^3
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.33
• LOG S: -2.93
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 10