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

• ChemBase编号: 724108
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CNCCc1ncccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCCc1ccccn1
• InChI: InChI=1S/C22H33N3O3/c1-17(2)25(3)15-20(26)16-28-22-13-18(8-9-21(22)27-4)14-23-12-10-19-7-5-6-11-24-19/h5-9,11,13,17,20,23,26H,10,12,14-16H2,1-4H3
• InChIKey: LFLRHDMDSCZPAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({[2-(pyridin-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-5-({[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-5-({[2-(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): -4.2626505
• LogD (pH = 7.4): -1.5711368
• Log P: 2.20323
• 摩尔折射率: 112.0143 cm^3
• 极化性: 44.229755 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: -2.59
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 10