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

• ChemBase编号: 428781
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: c1(n2c(nn1)CCN(Cc1c(OCC)cccc1)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CCOc1ccccc1CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)CC(C)C
• InChI: InChI=1S/C25H33N5O3/c1-4-32-21-9-6-5-8-19(21)17-29-12-11-23-27-28-24(30(23)14-13-29)20(16-18(2)3)26-25(31)22-10-7-15-33-22/h5-10,15,18,20H,4,11-14,16-17H2,1-3H3,(H,26,31)
• InChIKey: BUACNXXSSFPFFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7244963
• LogD (pH = 7.4): 2.420979
• Log P: 2.876738
• 摩尔折射率: 129.0233 cm^3
• 极化性: 48.573917 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.34
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6