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

• ChemBase编号: 346938
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N(CC(COc1c(cc(cc1)CNCc1cnccc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNCc2cccnc2)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C21H31N3O3/c1-16(2)24(3)14-19(25)15-27-20-8-7-17(10-21(20)26-4)11-23-13-18-6-5-9-22-12-18/h5-10,12,16,19,23,25H,11,13-15H2,1-4H3
• InChIKey: BRZKDRFZKITVKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079107
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.207019
• LogD (pH = 7.4): -1.0690503
• Log P: 1.8847454
• 摩尔折射率: 107.8371 cm^3
• 极化性: 42.460583 Å^3
• 极化表面积: 66.85 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: 2
• Log P: 0.94
• LOG S: -2.03
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 9