4-(carbamoylmethoxy)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 518514
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: C(=O)(N(Cc1c(ccs1)C)C)c1ccc(OCC(=O)N)cc1
• Canonical SMILES: NC(=O)COc1ccc(cc1)C(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C16H18N2O3S/c1-11-7-8-22-14(11)9-18(2)16(20)12-3-5-13(6-4-12)21-10-15(17)19/h3-8H,9-10H2,1-2H3,(H2,17,19)
• InChIKey: AHWZYPCHMMSHGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(carbamoylmethoxy)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: 4-(carbamoylmethoxy)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
• 别名: 4-(2-amino-2-oxoethoxy)-N-methyl-N-[(3-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• Log P: 1.9353836
• 摩尔折射率: 85.8435 cm^3
• 极化性: 32.44636 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.881714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9353834
• LogD (pH = 7.4): 1.9353836

Provided by Chembridge

• Log P: 1.6
• LOG S: -2.89
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1