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

• ChemBase编号: 448809
• 分子式: C24H31N5O4
• 平均质量: 453.53404
• 单一同位素质量: 453.2376045
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(Cc1cc(c(cc1)OC)OCC)CC2
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCc2n(CC1)c(nn2)CNC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C24H31N5O4/c1-5-32-21-13-18(6-7-20(21)31-4)15-28-9-8-22-26-27-23(29(22)11-10-28)14-25-24(30)19-12-16(2)33-17(19)3/h6-7,12-13H,5,8-11,14-15H2,1-4H3,(H,25,30)
• InChIKey: UQFMGFAMMLJEAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(3-ethoxy-4-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-({7-[(3-ethoxy-4-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2,5-dimethylfuran-3-carboxamide
• 别名: N-{[7-(3-ethoxy-4-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.447083
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9845705
• LogD (pH = 7.4): 0.7637674
• Log P: 1.3753139
• 摩尔折射率: 127.7409 cm^3
• 极化性: 47.282215 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: 1.3
• LOG S: -4.71
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 5