N-({7-[2-(2-methoxyphenyl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)oxolane-3-carboxamide

• ChemBase编号: 381303
• 分子式: C21H27N5O4
• 平均质量: 413.47018
• 单一同位素质量: 413.20630437
• SMILES: n12c(nnc1CCN(C(=O)Cc1c(OC)cccc1)CC2)CNC(=O)C1COCC1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCc2n(CC1)c(nn2)CNC(=O)C1COCC1
• InChI: InChI=1S/C21H27N5O4/c1-29-17-5-3-2-4-15(17)12-20(27)25-8-6-18-23-24-19(26(18)10-9-25)13-22-21(28)16-7-11-30-14-16/h2-5,16H,6-14H2,1H3,(H,22,28)
• InChIKey: WUJFZZQSXWNYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2-methoxyphenyl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)oxolane-3-carboxamide
• IUPAC传统名: N-({7-[2-(2-methoxyphenyl)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)oxolane-3-carboxamide
• 别名: N-({7-[2-(2-methoxyphenyl)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.923069
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7483158
• LogD (pH = 7.4): -0.7482617
• Log P: -0.74825984
• 摩尔折射率: 111.422 cm^3
• 极化性: 42.180717 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.98
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5