1-[5-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 468061
• 分子式: C20H29ClN2O3S
• 平均质量: 412.97386
• 单一同位素质量: 412.15874148
• SMILES: s1c(ccc1CNCc1cc(OCC(CN(C(C)C)C)O)c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCc1ccc(s1)Cl
• InChI: InChI=1S/C20H29ClN2O3S/c1-14(2)23(3)12-16(24)13-26-19-9-15(5-7-18(19)25-4)10-22-11-17-6-8-20(21)27-17/h5-9,14,16,22,24H,10-13H2,1-4H3
• InChIKey: PZAXMNMVPWWFCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.097315
• LogD (pH = 7.4): 1.0856711
• Log P: 3.7853398
• 摩尔折射率: 110.8486 cm^3
• 极化性: 43.941624 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: 2.84
• LOG S: -3.4
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9