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

• ChemBase编号: 407416
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(c2ccccc2)cc1)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H29N5O3/c1-34-19-23-11-12-24(35-23)27(33)28-17-26-30-29-25-13-14-31(15-16-32(25)26)18-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h2-12H,13-19H2,1H3,(H,28,33)
• InChIKey: SIBPYLMYQPCKRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.719333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23950173
• LogD (pH = 7.4): 1.5313112
• Log P: 2.2977302
• 摩尔折射率: 136.2248 cm^3
• 极化性: 52.150272 Å^3
• 极化表面积: 85.42 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: 7
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.39
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7