N-{[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-methylbutanamide

• ChemBase编号: 352148
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n12c(nnc1CCN(Cc1cc3c(OCC3)cc1)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C21H29N5O2/c1-3-15(2)21(27)22-13-20-24-23-19-6-8-25(9-10-26(19)20)14-16-4-5-18-17(12-16)7-11-28-18/h4-5,12,15H,3,6-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: PCPMUOBKONUHHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4098835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88856703
• LogD (pH = 7.4): 0.8664851
• Log P: 1.5106138
• 摩尔折射率: 110.1578 cm^3
• 极化性: 41.514004 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -3.27
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5