N-(1-{7-[(4-hydroxy-3-methoxyphenyl)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: 480120
• 分子式: C24H31N5O4
• 平均质量: 453.53404
• 单一同位素质量: 453.2376045
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)O)OC)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: COc1cc(ccc1O)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)CC(C)C
• InChI: InChI=1S/C24H31N5O4/c1-16(2)13-18(25-24(31)20-5-4-12-33-20)23-27-26-22-8-9-28(10-11-29(22)23)15-17-6-7-19(30)21(14-17)32-3/h4-7,12,14,16,18,30H,8-11,13,15H2,1-3H3,(H,25,31)
• InChIKey: YRYARMDPLMUTCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-hydroxy-3-methoxyphenyl)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-[(4-hydroxy-3-methoxyphenyl)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-(4-hydroxy-3-methoxybenzyl)-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: 9.932942
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.104156315
• LogD (pH = 7.4): 1.63511
• Log P: 2.2163646
• 摩尔折射率: 126.2556 cm^3
• 极化性: 47.363194 Å^3
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.4
• LOG S: -4.19
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 6