N-({7-[2-(naphthalen-1-yl)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: 408764
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: n12c(nnc1CCN(C(=O)Cc1c3c(ccc1)cccc3)CC2)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)C(=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H27N5O3/c30-23(14-18-6-3-5-17-4-1-2-7-20(17)18)28-10-8-21-26-27-22(29(21)12-11-28)15-25-24(31)19-9-13-32-16-19/h1-7,19H,8-16H2,(H,25,31)
• InChIKey: NACMMTOAPVIQMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(naphthalen-1-yl)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-(naphthalen-1-yl)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-(1-naphthyl)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: 13.08719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39883223
• LogD (pH = 7.4): 0.3988867
• Log P: 0.3988882
• 摩尔折射率: 121.409 cm^3
• 极化性: 47.10186 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: 1.19
• LOG S: -4.01
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5