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

• ChemBase编号: 539210
• 分子式: C22H33N3O2S
• 平均质量: 403.58132
• 单一同位素质量: 403.22934831
• SMILES: n1c(csc1)CCNCc1c(OCC(CN(C2CCCCC2)C)O)cccc1
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CNCCc1cscn1
• InChI: InChI=1S/C22H33N3O2S/c1-25(20-8-3-2-4-9-20)14-21(26)15-27-22-10-6-5-7-18(22)13-23-12-11-19-16-28-17-24-19/h5-7,10,16-17,20-21,23,26H,2-4,8-9,11-15H2,1H3
• InChIKey: IOAKMWIUHWLYLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1577113
• LogD (pH = 7.4): -0.52293044
• Log P: 3.263254
• 摩尔折射率: 114.7632 cm^3
• 极化性: 45.167896 Å^3
• 极化表面积: 57.62 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: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -3.32
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 11