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

• ChemBase编号: 329643
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(CC2)Cc1ccc(cc1)O
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H27N5O3/c26-16-5-3-15(4-6-16)14-24-10-8-19-23-22-18(25(19)12-11-24)7-9-21-20(27)17-2-1-13-28-17/h3-6,17,26H,1-2,7-14H2,(H,21,27)
• InChIKey: ZFJSCXQINBMUON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.506136
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.171403
• LogD (pH = 7.4): -0.4083578
• Log P: 0.15110032
• 摩尔折射率: 107.0026 cm^3
• 极化性: 40.39477 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: -0.94
• LOG S: -2.43
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6