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

• ChemBase编号: 766129
• 分子式: C22H35N3O3S
• 平均质量: 421.5966
• 单一同位素质量: 421.239913
• SMILES: n1c(sc(c1C)C)CCNCc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCc2sc(c(n2)C)C)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C22H35N3O3S/c1-15(2)25(5)13-19(26)14-28-20-8-7-18(11-21(20)27-6)12-23-10-9-22-24-16(3)17(4)29-22/h7-8,11,15,19,23,26H,9-10,12-14H2,1-6H3
• InChIKey: DGZPMULAIWOWSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[4-({[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-[4-({[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]-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): -3.6094685
• LogD (pH = 7.4): -0.9340681
• Log P: 2.8486207
• 摩尔折射率: 118.8766 cm^3
• 极化性: 46.41424 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: 2.67
• LOG S: -3.47
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 10