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

• ChemBase编号: 321214
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(c2ccccc2)cc1)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1CCOC1)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H29N5O2/c31-25(22-11-15-32-18-22)26-16-24-28-27-23-10-12-29(13-14-30(23)24)17-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-9,22H,10-18H2,(H,26,31)
• InChIKey: NHHBVLYHMUBVMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(4-phenylphenyl)methyl]-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-[(4-phenylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)oxolane-3-carboxamide
• 别名: N-{[7-(4-biphenylylmethyl)-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: 13.174324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8173573
• LogD (pH = 7.4): 0.95345485
• Log P: 1.7198758
• 摩尔折射率: 125.7145 cm^3
• 极化性: 48.86956 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.73
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6