1-(2-ethoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 637931
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1sc(cc1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1ccc(s1)C
• InChI: InChI=1S/C18H21N3O3S/c1-3-24-9-8-21-16-7-5-13(10-15(16)20-18(21)23)17(22)19-11-14-6-4-12(2)25-14/h4-7,10H,3,8-9,11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: XRPZNHFQAXNRQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-ethoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-ethoxyethyl)-N-[(5-methyl-2-thienyl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.735179
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8577728
• LogD (pH = 7.4): 2.857771
• Log P: 2.8577728
• 摩尔折射率: 99.4367 cm^3
• 极化性: 36.541042 Å^3

Provided by Chembridge

• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.98