N-{[7-(2,2-dimethyloxane-4-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

• ChemBase编号: 524947
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: n12c(nnc1CCN(C(=O)C1CC(OCC1)(C)C)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N1CCn2c(CC1)nnc2CNC(=O)c1ccccc1
• InChI: InChI=1S/C22H29N5O3/c1-22(2)14-17(9-13-30-22)21(29)26-10-8-18-24-25-19(27(18)12-11-26)15-23-20(28)16-6-4-3-5-7-16/h3-7,17H,8-15H2,1-2H3,(H,23,28)
• InChIKey: LSAXJLOFCQWPEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,2-dimethyloxane-4-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• IUPAC传统名: N-{[7-(2,2-dimethyloxane-4-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• 别名: N-({7-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.807564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4150017
• LogD (pH = 7.4): 0.41505823
• Log P: 0.41505897
• 摩尔折射率: 114.7194 cm^3
• 极化性: 43.100204 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.99
• LOG S: -4.58
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4