1-[2-methoxy-4-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 439366
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: n1c(CCNCc2cc(c(OCC(CN(C(C)C)C)O)cc2)OC)cccc1C
• Canonical SMILES: COc1cc(CNCCc2cccc(n2)C)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C23H35N3O3/c1-17(2)26(4)15-21(27)16-29-22-10-9-19(13-23(22)28-5)14-24-12-11-20-8-6-7-18(3)25-20/h6-10,13,17,21,24,27H,11-12,14-16H2,1-5H3
• InChIKey: OMRUGIUWINJIHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-({[2-(6-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-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({[2-(6-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): -4.1840982
• LogD (pH = 7.4): -1.4600912
• Log P: 2.3346002
• 摩尔折射率: 116.6058 cm^3
• 极化性: 45.99577 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: 2.38
• LOG S: -3.17
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 10