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

• ChemBase编号: 321580
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: n12c(nnc1CCN(Cc1cc(OC)ccc1)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: COc1cccc(c1)CN1CCc2n(CC1)c(nn2)C(NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C24H29N5O3/c1-18(25-23(30)17-32-20-8-4-3-5-9-20)24-27-26-22-11-12-28(13-14-29(22)24)16-19-7-6-10-21(15-19)31-2/h3-10,15,18H,11-14,16-17H2,1-2H3,(H,25,30)
• InChIKey: NEQGEYPRCYACMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.376468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.51953006
• LogD (pH = 7.4): 1.2336645
• Log P: 1.8683023
• 摩尔折射率: 123.5018 cm^3
• 极化性: 47.06615 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: 1.38
• LOG S: -3.56
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7