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

• ChemBase编号: 841735
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N(CC(COc1c(cc(cc1)CNCCc1cnccc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNCCc2cccnc2)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C22H33N3O3/c1-17(2)25(3)15-20(26)16-28-21-8-7-19(12-22(21)27-4)14-24-11-9-18-6-5-10-23-13-18/h5-8,10,12-13,17,20,24,26H,9,11,14-16H2,1-4H3
• InChIKey: JNGYUUWIUTYUGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.312669
• LogD (pH = 7.4): -1.7377969
• Log P: 2.1734066
• 摩尔折射率: 112.5921 cm^3
• 极化性: 44.22919 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: 1.88
• LOG S: -2.37
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 10