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

• ChemBase编号: 351371
• 分子式: C24H31N5O4
• 平均质量: 453.53404
• 单一同位素质量: 453.2376045
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1C)OC)C)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C24H31N5O4/c1-16-12-21(32-4)17(2)11-18(16)14-28-8-7-22-26-27-23(29(22)10-9-28)13-25-24(30)20-6-5-19(33-20)15-31-3/h5-6,11-12H,7-10,13-15H2,1-4H3,(H,25,30)
• InChIKey: ONGBALYJVHPVRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-({7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[7-(4-methoxy-2,5-dimethylbenzyl)-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: 13.719332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.91107327
• LogD (pH = 7.4): 0.8486635
• Log P: 1.5196763
• 摩尔折射率: 127.6342 cm^3
• 极化性: 47.293686 Å^3
• 极化表面积: 94.65 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: 8
• 质子供体: 1
• Log P: 1.1
• LOG S: -4.51
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 6