methyl 2-{[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]carbamoyl}benzoate

• ChemBase编号: 836792
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: C(=O)(c1c(C(=O)OC)cccc1)N(Cc1c(ccs1)C)CCN(C)C
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N(Cc1sccc1C)CCN(C)C
• InChI: InChI=1S/C19H24N2O3S/c1-14-9-12-25-17(14)13-21(11-10-20(2)3)18(22)15-7-5-6-8-16(15)19(23)24-4/h5-9,12H,10-11,13H2,1-4H3
• InChIKey: AELGIGDDXSOXIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]carbamoyl}benzoate
• IUPAC传统名: methyl 2-{[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]carbamoyl}benzoate
• 别名: methyl 2-({[2-(dimethylamino)ethyl][(3-methyl-2-thienyl)methyl]amino}carbonyl)benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.59027636
• LogD (pH = 7.4): 2.3457413
• Log P: 3.4441357
• 摩尔折射率: 101.5179 cm^3
• 极化性: 38.32619 Å^3
• 极化表面积: 49.85 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: 3.51
• LOG S: -4.83
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8