1-[2-methoxy-5-({[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 668874
• 分子式: C21H33N3O3S
• 平均质量: 407.57002
• 单一同位素质量: 407.22426293
• SMILES: n1c(c(sc1)CCNCc1cc(OCC(CN(C(C)C)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCCc1scnc1C
• InChI: InChI=1S/C21H33N3O3S/c1-15(2)24(4)12-18(25)13-27-20-10-17(6-7-19(20)26-5)11-22-9-8-21-16(3)23-14-28-21/h6-7,10,14-15,18,22,25H,8-9,11-13H2,1-5H3
• InChIKey: SAFQHDSIQBNBOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({[2-(4-methyl-1,3-thiazol-5-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-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-5-({[2-(4-methyl-1,3-thiazol-5-yl)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): -4.145113
• LogD (pH = 7.4): -1.4787544
• Log P: 2.3136814
• 摩尔折射率: 114.4434 cm^3
• 极化性: 44.654892 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: 2.17
• LOG S: -2.77
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 10