N-{[7-(1-benzofuran-2-ylmethyl)-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: 562112
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: Cc1oc(c(c1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cc2c(o1)cccc2)C
• InChI: InChI=1S/C23H25N5O3/c1-15-11-19(16(2)30-15)23(29)24-13-22-26-25-21-7-8-27(9-10-28(21)22)14-18-12-17-5-3-4-6-20(17)31-18/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,29)
• InChIKey: IZJGNFAYYFMUCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(1-benzofuran-2-ylmethyl)-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-(1-benzofuran-2-ylmethyl)-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-(1-benzofuran-2-ylmethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1999339
• LogD (pH = 7.4): 0.57406974
• Log P: 1.4129729
• 摩尔折射率: 118.7845 cm^3
• 极化性: 44.748745 Å^3
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.67
• LOG S: -4.88
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 5