1-[4-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 588867
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: c1(scc(c1)CN(Cc1c(OC)cccc1)Cc1cnccc1)C(=O)C
• Canonical SMILES: COc1ccccc1CN(Cc1csc(c1)C(=O)C)Cc1cccnc1
• InChI: InChI=1S/C21H22N2O2S/c1-16(24)21-10-18(15-26-21)13-23(12-17-6-5-9-22-11-17)14-19-7-3-4-8-20(19)25-2/h3-11,15H,12-14H2,1-2H3
• InChIKey: MORURANYADCESD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-(4-{[(2-methoxybenzyl)(pyridin-3-ylmethyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913739
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9150965
• LogD (pH = 7.4): 3.4453387
• Log P: 3.458774
• 摩尔折射率: 105.4249 cm^3
• 极化性: 40.57929 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -2.17
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8