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

• ChemBase编号: 859070
• 分子式: C23H35N3O3S
• 平均质量: 433.6073
• 单一同位素质量: 433.239913
• SMILES: n1c(csc1)CCNCc1cc(c(OCC(CN(C2CCCCC2)C)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCc2cscn2)ccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C23H35N3O3S/c1-26(20-6-4-3-5-7-20)14-21(27)15-29-22-9-8-18(12-23(22)28-2)13-24-11-10-19-16-30-17-25-19/h8-9,12,16-17,20-21,24,27H,3-7,10-11,13-15H2,1-2H3
• InChIKey: CRPWSSWAVMRXGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079433
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4341419
• LogD (pH = 7.4): -1.0030855
• Log P: 3.1055827
• 摩尔折射率: 121.2264 cm^3
• 极化性: 47.688984 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: 2.91
• LOG S: -3.37
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 11