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}ethyl)-3-methoxypropanamide

• ChemBase编号: 433482
• 分子式: C20H29N5O4
• 平均质量: 403.47536
• 单一同位素质量: 403.22195443
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)O)OC)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(c(c1)OC)O)C
• InChI: InChI=1S/C20H29N5O4/c1-14(21-19(27)7-11-28-2)20-23-22-18-6-8-24(9-10-25(18)20)13-15-4-5-16(26)17(12-15)29-3/h4-5,12,14,26H,6-11,13H2,1-3H3,(H,21,27)
• InChIKey: FYUGFYHDZZGEMI-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}ethyl)-3-methoxypropanamide
• 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}ethyl)-3-methoxypropanamide
• 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]ethyl}-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 9.932499
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2098231
• LogD (pH = 7.4): -0.4705522
• Log P: 0.110724665
• 摩尔折射率: 110.6734 cm^3
• 极化性: 41.817093 Å^3
• 极化表面积: 101.74 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: -0.92
• LOG S: -2.4
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 6