N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2-(morpholin-3-yl)acetamide

• ChemBase编号: 780106
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)CC1NCCOC1)C)CC
• Canonical SMILES: Cc1cc2c(cc1NC(=O)CC1COCCN1)n(c(=O)n2CC)CC
• InChI: InChI=1S/C18H26N4O3/c1-4-21-15-8-12(3)14(10-16(15)22(5-2)18(21)24)20-17(23)9-13-11-25-7-6-19-13/h8,10,13,19H,4-7,9,11H2,1-3H3,(H,20,23)
• InChIKey: GDVWRWQZOUOCQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)-2-(morpholin-3-yl)acetamide
• 别名: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.03
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0015858
• LogD (pH = 7.4): 0.7149002
• Log P: 1.2868857
• 摩尔折射率: 97.2064 cm^3
• 极化性: 36.64409 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.65
• 极化表面积: 77.29 Å^2
• 可自由旋转的化学键: 5