N-{1-[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]ethyl}furan-2-carboxamide

• ChemBase编号: 393421
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(OCC3)cc1)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)CCO2)NC(=O)c1ccco1
• InChI: InChI=1S/C22H25N5O3/c1-15(23-22(28)19-3-2-11-29-19)21-25-24-20-6-8-26(9-10-27(20)21)14-16-4-5-18-17(13-16)7-12-30-18/h2-5,11,13,15H,6-10,12,14H2,1H3,(H,23,28)
• InChIKey: FMIBJLHHPKLYGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0507988
• LogD (pH = 7.4): 0.6969042
• Log P: 1.3057084
• 摩尔折射率: 113.9107 cm^3
• 极化性: 42.26318 Å^3
• 极化表面积: 85.42 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: 0.82
• LOG S: -4.07
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5