1-(2-ethoxyethyl)-N-(oxan-4-ylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 413018
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCC1CCOCC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C18H25N3O4/c1-2-24-10-7-21-16-4-3-14(11-15(16)20-18(21)23)17(22)19-12-13-5-8-25-9-6-13/h3-4,11,13H,2,5-10,12H2,1H3,(H,19,22)(H,20,23)
• InChIKey: MXAHTNZEBYOZHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-N-(oxan-4-ylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-ethoxyethyl)-N-(oxan-4-ylmethyl)-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-ethoxyethyl)-2-oxo-N-(tetrahydro-2H-pyran-4-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.73815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99634415
• LogD (pH = 7.4): 0.9963425
• Log P: 0.9963444
• 摩尔折射率: 96.1714 cm^3
• 极化性: 35.709625 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.99
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 7