1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 330474
• 分子式: C22H38N2O3S
• 平均质量: 410.61372
• 单一同位素质量: 410.26031409
• SMILES: N(CC(COc1c(cc(cc1)CNCCCSC)OC)O)(C1CCCCC1)C
• Canonical SMILES: CSCCCNCc1ccc(c(c1)OC)OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C22H38N2O3S/c1-24(19-8-5-4-6-9-19)16-20(25)17-27-21-11-10-18(14-22(21)26-2)15-23-12-7-13-28-3/h10-11,14,19-20,23,25H,4-9,12-13,15-17H2,1-3H3
• InChIKey: PHVTZTIUKLDUSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1905801
• LogD (pH = 7.4): -0.9857573
• Log P: 3.4120686
• 摩尔折射率: 119.0655 cm^3
• 极化性: 47.150345 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.65
• LOG S: -3.46
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 11