1-[4-({[2-(diethylamino)ethyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 499386
• 分子式: C21H39N3O3
• 平均质量: 381.55266
• 单一同位素质量: 381.29914212
• SMILES: N(CC(COc1c(cc(cc1)CNCCN(CC)CC)OC)O)(C(C)C)C
• Canonical SMILES: CCN(CCNCc1ccc(c(c1)OC)OCC(CN(C(C)C)C)O)CC
• InChI: InChI=1S/C21H39N3O3/c1-7-24(8-2)12-11-22-14-18-9-10-20(21(13-18)26-6)27-16-19(25)15-23(5)17(3)4/h9-10,13,17,19,22,25H,7-8,11-12,14-16H2,1-6H3
• InChIKey: ZAAKJQDJHRYWQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[2-(diethylamino)ethyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[4-({[2-(diethylamino)ethyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-[4-({[2-(diethylamino)ethyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]-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): -4.695951
• LogD (pH = 7.4): -1.7970339
• Log P: 2.1102052
• 摩尔折射率: 112.8977 cm^3
• 极化性: 44.506855 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.72
• LOG S: -0.9
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9