5-(methoxymethyl)-N-[(7-{[3-(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: 417181
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: n12c(nnc1CCN(Cc1cc(c3c(C)cccc3)ccc1)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C28H31N5O3/c1-20-6-3-4-9-24(20)22-8-5-7-21(16-22)18-32-13-12-26-30-31-27(33(26)15-14-32)17-29-28(34)25-11-10-23(36-25)19-35-2/h3-11,16H,12-15,17-19H2,1-2H3,(H,29,34)
• InChIKey: JTCHGQTVGVOMPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[(7-{[3-(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-{[3-(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-3-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: 13.719332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35700905
• LogD (pH = 7.4): 2.1198065
• Log P: 2.8111515
• 摩尔折射率: 141.266 cm^3
• 极化性: 53.91489 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: -5.91
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7