N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-4-methyl-1,4-diazepane-1-carboxamide

• ChemBase编号: 453133
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)N1CCN(CCC1)C)C)CC
• Canonical SMILES: CCn1c2cc(NC(=O)N3CCCN(CC3)C)c(cc2n(c1=O)CC)C
• InChI: InChI=1S/C19H29N5O2/c1-5-23-16-12-14(3)15(13-17(16)24(6-2)19(23)26)20-18(25)22-9-7-8-21(4)10-11-22/h12-13H,5-11H2,1-4H3,(H,20,25)
• InChIKey: AZPBLFQKBKQIKH-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)-4-methyl-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)-4-methyl-1,4-diazepane-1-carboxamide
• 别名: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-methyl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.382784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7565433
• LogD (pH = 7.4): 1.0087723
• Log P: 1.7210417
• 摩尔折射率: 105.0136 cm^3
• 极化性: 38.915882 Å^3
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.78
• 极化表面积: 62.51 Å^2
• 可自由旋转的化学键: 3