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

• ChemBase编号: 512029
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)OC)C(NC(=O)c1occc1)C
• Canonical SMILES: COc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)C
• InChI: InChI=1S/C21H25N5O3/c1-15(22-21(27)18-4-3-13-29-18)20-24-23-19-9-10-25(11-12-26(19)20)14-16-5-7-17(28-2)8-6-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,22,27)
• InChIKey: VWJOXINUZKMWHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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-(4-methoxybenzyl)-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

• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.987584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1655715
• LogD (pH = 7.4): 0.5942395
• Log P: 1.2658199
• 摩尔折射率: 110.6011 cm^3
• 极化性: 41.2246 Å^3

Provided by Chembridge

• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 0.68
• LOG S: -3.39