1-(2-ethoxyethyl)-N-methyl-2-oxo-N-(thiophen-3-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 607446
• 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)N(Cc1cscc1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C18H21N3O3S/c1-3-24-8-7-21-16-5-4-14(10-15(16)19-18(21)23)17(22)20(2)11-13-6-9-25-12-13/h4-6,9-10,12H,3,7-8,11H2,1-2H3,(H,19,23)
• InChIKey: UZIOKIKLKBETLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-N-methyl-2-oxo-N-(thiophen-3-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-ethoxyethyl)-N-methyl-2-oxo-N-(thiophen-3-ylmethyl)-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-ethoxyethyl)-N-methyl-2-oxo-N-(3-thienylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.744541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3031485
• LogD (pH = 7.4): 2.3031468
• Log P: 2.3031487
• 摩尔折射率: 99.493 cm^3
• 极化性: 36.615906 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.11
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 7