methyl 2-[(2-methoxyethyl)(thiophen-2-ylmethyl)carbamoyl]benzoate

• ChemBase编号: 841170
• 分子式: C17H19NO4S
• 平均质量: 333.40206
• 单一同位素质量: 333.10347909
• SMILES: C(=O)(c1c(C(=O)OC)cccc1)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccccc1C(=O)OC)Cc1cccs1
• InChI: InChI=1S/C17H19NO4S/c1-21-10-9-18(12-13-6-5-11-23-13)16(19)14-7-3-4-8-15(14)17(20)22-2/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: YCDRHXMAMVRXFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2-methoxyethyl)(thiophen-2-ylmethyl)carbamoyl]benzoate
• IUPAC传统名: methyl 2-[(2-methoxyethyl)(thiophen-2-ylmethyl)carbamoyl]benzoate
• 别名: methyl 2-{[(2-methoxyethyl)(2-thienylmethyl)amino]carbonyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8650942
• LogD (pH = 7.4): 2.8650942
• Log P: 2.8650942
• 摩尔折射率: 89.5011 cm^3
• 极化性: 33.92313 Å^3
• 极化表面积: 55.84 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: 2.71
• LOG S: -3.95
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8