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

• ChemBase编号: 606605
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cocc1
• InChI: InChI=1S/C21H25N5O3/c1-28-18-4-2-16(3-5-18)14-25-10-7-20-24-23-19(26(20)12-11-25)6-9-22-21(27)17-8-13-29-15-17/h2-5,8,13,15H,6-7,9-12,14H2,1H3,(H,22,27)
• InChIKey: KWQGCXAFZMHCGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.037602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4737977
• LogD (pH = 7.4): 0.29288036
• Log P: 1.0140673
• 摩尔折射率: 110.9291 cm^3
• 极化性: 41.22237 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.39
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6