1-[cyclohexyl(methyl)amino]-3-[2-({[(5-methylthiophen-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 715258
• 分子式: C23H34N2O2S
• 平均质量: 402.59326
• 单一同位素质量: 402.23409934
• SMILES: s1c(ccc1C)CNCc1c(OCC(CN(C2CCCCC2)C)O)cccc1
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CNCc1ccc(s1)C
• InChI: InChI=1S/C23H34N2O2S/c1-18-12-13-22(28-18)15-24-14-19-8-6-7-11-23(19)27-17-21(26)16-25(2)20-9-4-3-5-10-20/h6-8,11-13,20-21,24,26H,3-5,9-10,14-17H2,1-2H3
• InChIKey: WDEYYECDJJRNGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-[2-({[(5-methylthiophen-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-[2-({[(5-methylthiophen-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-[2-({[(5-methyl-2-thienyl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.07959
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2232927
• LogD (pH = 7.4): 1.597074
• Log P: 4.844719
• 摩尔折射率: 117.3238 cm^3
• 极化性: 46.052395 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.04
• LOG S: -4.03
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 10