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

• ChemBase编号: 549862
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)OCC)C(NC(=O)C1CCOCC1)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCOCC1)C
• InChI: InChI=1S/C23H33N5O3/c1-3-31-20-6-4-18(5-7-20)16-27-11-8-21-25-26-22(28(21)13-12-27)17(2)24-23(29)19-9-14-30-15-10-19/h4-7,17,19H,3,8-16H2,1-2H3,(H,24,29)
• InChIKey: NAEBWQQWVMBYAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.950674
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3019183
• LogD (pH = 7.4): 0.45785514
• Log P: 1.1292125
• 摩尔折射率: 121.039 cm^3
• 极化性: 45.974747 Å^3
• 极化表面积: 81.51 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: -0.2
• LOG S: -3.29
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5