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

• ChemBase编号: 349647
• 分子式: C28H29N5O2
• 平均质量: 467.56216
• 单一同位素质量: 467.23212519
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(c2ccccc2)cc1)CNC(=O)COc1ccccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1)COc1ccccc1
• InChI: InChI=1S/C28H29N5O2/c34-28(21-35-25-9-5-2-6-10-25)29-19-27-31-30-26-15-16-32(17-18-33(26)27)20-22-11-13-24(14-12-22)23-7-3-1-4-8-23/h1-14H,15-21H2,(H,29,34)
• InChIKey: STPHREFLCWPYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-({7-[(4-phenylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• IUPAC传统名: 2-phenoxy-N-({7-[(4-phenylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• 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}-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.609256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56720245
• LogD (pH = 7.4): 2.3380117
• Log P: 3.1044347
• 摩尔折射率: 137.6809 cm^3
• 极化性: 53.671646 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.82
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8