N-{2-methyl-1-[7-(4-oxo-4H-chromene-2-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl}furan-3-carboxamide

• ChemBase编号: 615459
• 分子式: C25H25N5O5
• 平均质量: 475.4965
• 单一同位素质量: 475.18556893
• SMILES: c1(n2c(nn1)CCN(C(=O)c1cc(=O)c3c(o1)cccc3)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)c1cc(=O)c2c(o1)cccc2)NC(=O)c1cocc1)C
• InChI: InChI=1S/C25H25N5O5/c1-15(2)22(26-24(32)16-8-12-34-14-16)23-28-27-21-7-9-29(10-11-30(21)23)25(33)20-13-18(31)17-5-3-4-6-19(17)35-20/h3-6,8,12-15,22H,7,9-11H2,1-2H3,(H,26,32)
• InChIKey: FFLAOTMXSDIVIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-1-[7-(4-oxo-4H-chromene-2-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl}furan-3-carboxamide
• IUPAC传统名: N-{2-methyl-1-[7-(4-oxochromene-2-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl}furan-3-carboxamide
• 别名: N-(2-methyl-1-{7-[(4-oxo-4H-chromen-2-yl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.727884
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.413808
• LogD (pH = 7.4): 1.4138584
• Log P: 1.4138592
• 摩尔折射率: 128.8643 cm^3
• 极化性: 47.56688 Å^3
• 极化表面积: 119.56 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: -0.17
• LOG S: -5.02
• 极化表面积: 123.47 Å^2
• 可自由旋转的化学键: 4