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

• ChemBase编号: 482328
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: n12c(nnc1CCN(Cc1cc(OC)ccc1)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C20H29N5O3/c1-15(21-19(26)8-12-27-2)20-23-22-18-7-9-24(10-11-25(18)20)14-16-5-4-6-17(13-16)28-3/h4-6,13,15H,7-12,14H2,1-3H3,(H,21,26)
• InChIKey: YQUQSOVLYSDPON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-(1-{7-[(3-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
• IUPAC传统名: 3-methoxy-N-(1-{7-[(3-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
• 别名: 3-methoxy-N-{1-[7-(3-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.934791
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9735433
• LogD (pH = 7.4): -0.22034416
• Log P: 0.41428998
• 摩尔折射率: 108.6925 cm^3
• 极化性: 41.18484 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.45
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6