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

• ChemBase编号: 785052
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: n12c(nnc1CCN(Cc1cc(Oc3ccccc3)ccc1)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C25H31N5O3/c1-19(26-24(31)12-16-32-2)25-28-27-23-11-13-29(14-15-30(23)25)18-20-7-6-10-22(17-20)33-21-8-4-3-5-9-21/h3-10,17,19H,11-16,18H2,1-2H3,(H,26,31)
• InChIKey: GPDMNBHXPDCFPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-(1-{7-[(3-phenoxyphenyl)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-phenoxyphenyl)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-phenoxybenzyl)-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: 12.915408
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30679867
• LogD (pH = 7.4): 1.4449209
• Log P: 2.0722485
• 摩尔折射率: 128.4701 cm^3
• 极化性: 48.97737 Å^3
• 极化表面积: 81.51 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: 1.98
• LOG S: -4.09
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8