N-(1-{7-[(2-hydroxyphenyl)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: 377027
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(n2c(nn1)CCN(Cc1c(O)cccc1)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: O=C(c1ccco1)NC(c1nnc2n1CCN(CC2)Cc1ccccc1O)C
• InChI: InChI=1S/C20H23N5O3/c1-14(21-20(27)17-7-4-12-28-17)19-23-22-18-8-9-24(10-11-25(18)19)13-15-5-2-3-6-16(15)26/h2-7,12,14,26H,8-11,13H2,1H3,(H,21,27)
• InChIKey: BZZMYRUQVPITOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-hydroxyphenyl)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-[(2-hydroxyphenyl)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-(2-hydroxybenzyl)-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: 8.169053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8633696
• LogD (pH = 7.4): -0.1855873
• Log P: 0.4172543
• 摩尔折射率: 106.1188 cm^3
• 极化性: 39.319675 Å^3
• 极化表面积: 96.42 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: 2
• Log P: 0.05
• LOG S: -3.28
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 5