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

• ChemBase编号: 466578
• 分子式: C24H37N3O3S
• 平均质量: 447.63388
• 单一同位素质量: 447.25556306
• SMILES: n1c(scc1C)CN(Cc1cc(c(OCC(CN(C2CCCCC2)C)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN(Cc1scc(n1)C)C
• InChI: InChI=1S/C24H37N3O3S/c1-18-17-31-24(25-18)15-26(2)13-19-10-11-22(23(12-19)29-4)30-16-21(28)14-27(3)20-8-6-5-7-9-20/h10-12,17,20-21,28H,5-9,13-16H2,1-4H3
• InChIKey: LYHVPHNXZGRYRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079428
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3593603
• LogD (pH = 7.4): 0.9462622
• Log P: 3.3746827
• 摩尔折射率: 126.2624 cm^3
• 极化性: 49.529564 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: 3.55
• LOG S: -3.26
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 10