5-(methoxymethyl)-N-[(7-{[4-(2-methylphenyl)phenyl]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: 499456
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C28H31N5O3/c1-20-5-3-4-6-24(20)22-9-7-21(8-10-22)18-32-14-13-26-30-31-27(33(26)16-15-32)17-29-28(34)25-12-11-23(36-25)19-35-2/h3-12H,13-19H2,1-2H3,(H,29,34)
• InChIKey: QGGIETQWXBIGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[(7-{[4-(2-methylphenyl)phenyl]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-(2-methylphenyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-({7-[(2'-methyl-4-biphenylyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-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): 0.27380782
• LogD (pH = 7.4): 2.0446286
• Log P: 2.8111515
• 摩尔折射率: 141.266 cm^3
• 极化性: 53.914646 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: 2.32
• LOG S: -5.82
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7