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

• ChemBase编号: 495592
• 分子式: C21H33N3O3S
• 平均质量: 407.57002
• 单一同位素质量: 407.22426293
• SMILES: n1c(csc1C)CN(Cc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C21H33N3O3S/c1-15(2)24(5)12-19(25)13-27-20-8-7-17(9-21(20)26-6)10-23(4)11-18-14-28-16(3)22-18/h7-9,14-15,19,25H,10-13H2,1-6H3
• InChIKey: BKACSJBVKTVJKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0669684
• LogD (pH = 7.4): 0.42869052
• Log P: 2.3487952
• 摩尔折射率: 114.4156 cm^3
• 极化性: 44.73475 Å^3
• 极化表面积: 58.06 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: 1
• Log P: 2.36
• LOG S: -2.16
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 9