N-({7-[(4-ethoxyphenyl)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: 816974
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(CC2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C23H29N5O3/c1-4-30-19-7-5-18(6-8-19)15-27-10-9-21-25-26-22(28(21)12-11-27)14-24-23(29)20-13-16(2)31-17(20)3/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,24,29)
• InChIKey: BWNIKQJXUXFEPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(4-ethoxyphenyl)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-[(4-ethoxyphenyl)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-(4-ethoxybenzyl)-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: 14.447084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.95005256
• LogD (pH = 7.4): 0.81603974
• Log P: 1.5329851
• 摩尔折射率: 121.2777 cm^3
• 极化性: 44.745846 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.56
• LOG S: -4.71
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5