N-({7-[2-(4-chlorophenyl)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: 358167
• 分子式: C20H24ClN5O3
• 平均质量: 417.88926
• 单一同位素质量: 417.15676733
• SMILES: n12c(nnc1CCN(C(=O)Cc1ccc(Cl)cc1)CC2)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)C(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H24ClN5O3/c21-16-3-1-14(2-4-16)11-19(27)25-7-5-17-23-24-18(26(17)9-8-25)12-22-20(28)15-6-10-29-13-15/h1-4,15H,5-13H2,(H,22,28)
• InChIKey: DMBDHFZDQJHOGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(4-chlorophenyl)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-(4-chlorophenyl)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-(4-chlorophenyl)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: 12.993202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.013400157
• LogD (pH = 7.4): 0.013454438
• Log P: 0.013456124
• 摩尔折射率: 109.7636 cm^3
• 极化性: 41.550446 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -3.7
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5