1-[2-methoxy-5-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 612598
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CN(Cc1c(cncc1)C)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CN(Cc1ccncc1C)C
• InChI: InChI=1S/C23H35N3O3/c1-17(2)26(5)15-21(27)16-29-23-11-19(7-8-22(23)28-6)13-25(4)14-20-9-10-24-12-18(20)3/h7-12,17,21,27H,13-16H2,1-6H3
• InChIKey: AGSVLEMWQQZMJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-5-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-5-({methyl[(3-methyl-4-pyridinyl)methyl]amino}methyl)phenoxy]-2-propanol

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): -3.0124907
• LogD (pH = 7.4): 0.2078899
• Log P: 2.7812147
• 摩尔折射率: 118.173 cm^3
• 极化性: 46.069714 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -1.84
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 9