N-{1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methylfuran-3-carboxamide

• ChemBase编号: 424951
• 分子式: C23H27N5O4
• 平均质量: 437.49158
• 单一同位素质量: 437.20630437
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(OCCO3)cc1)CC2)C(NC(=O)c1c(occ1)C)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCCO2)NC(=O)c1ccoc1C
• InChI: InChI=1S/C23H27N5O4/c1-15(24-23(29)18-6-10-30-16(18)2)22-26-25-21-5-7-27(8-9-28(21)22)14-17-3-4-19-20(13-17)32-12-11-31-19/h3-4,6,10,13,15H,5,7-9,11-12,14H2,1-2H3,(H,24,29)
• InChIKey: RJHIFDDCOIEWJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methylfuran-3-carboxamide
• IUPAC传统名: N-{1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methylfuran-3-carboxamide
• 别名: N-{1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.446304
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1025963
• LogD (pH = 7.4): 0.63765955
• Log P: 1.2161839
• 摩尔折射率: 120.3675 cm^3
• 极化性: 44.80266 Å^3
• 极化表面积: 94.65 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: 8
• 质子供体: 1
• Log P: 0.85
• LOG S: -4.18
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 5