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

• ChemBase编号: 727894
• 分子式: C21H32N2O3S
• 平均质量: 392.55538
• 单一同位素质量: 392.21336389
• SMILES: s1c(ccc1C)CNCc1cc(OCC(CN(C(C)C)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCc1ccc(s1)C
• InChI: InChI=1S/C21H32N2O3S/c1-15(2)23(4)13-18(24)14-26-21-10-17(7-9-20(21)25-5)11-22-12-19-8-6-16(3)27-19/h6-10,15,18,22,24H,11-14H2,1-5H3
• InChIKey: HEIGSLIIMUVORG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5090976
• LogD (pH = 7.4): 0.5887325
• Log P: 3.66116
• 摩尔折射率: 111.9402 cm^3
• 极化性: 43.76935 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.22
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9