1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 609707
• 分子式: C25H32N2O3S
• 平均质量: 440.59818
• 单一同位素质量: 440.21336389
• SMILES: c1(cscc1)CN(Cc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN(Cc1cscc1)C
• InChI: InChI=1S/C25H32N2O3S/c1-26(16-22-11-12-31-19-22)15-21-9-10-24(29-3)25(13-21)30-18-23(28)17-27(2)14-20-7-5-4-6-8-20/h4-13,19,23,28H,14-18H2,1-3H3
• InChIKey: YWMBIIZZZGLBMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• 可自由旋转的化学键: 12
• 里宾斯基五规则: true
• Acid pKa: 14.078851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.182156
• LogD (pH = 7.4): 2.3245108
• Log P: 4.2169976
• 摩尔折射率: 127.8397 cm^3
• 极化性: 49.76131 Å^3
• 极化表面积: 45.17 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 11
• 质子受体: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -2.97
• 极化表面积: 45.17 Å^2