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

• ChemBase编号: 501728
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)O)C(NC(=O)C1COCC1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1ccc(cc1)O)NC(=O)C1COCC1)C
• InChI: InChI=1S/C22H31N5O3/c1-15(2)20(23-22(29)17-8-12-30-14-17)21-25-24-19-7-9-26(10-11-27(19)21)13-16-3-5-18(28)6-4-16/h3-6,15,17,20,28H,7-14H2,1-2H3,(H,23,29)
• InChIKey: OGRKVSKBNFEUBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-hydroxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)oxolane-3-carboxamide
• IUPAC传统名: N-(1-{7-[(4-hydroxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)oxolane-3-carboxamide
• 别名: N-{1-[7-(4-hydroxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 9.503711
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2068919
• LogD (pH = 7.4): 0.54931045
• Log P: 1.0647703
• 摩尔折射率: 116.0487 cm^3
• 极化性: 44.066624 Å^3
• 极化表面积: 92.51 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: 7
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.62
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5