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

• ChemBase编号: 503317
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(CC2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)COc1ccccc1
• InChI: InChI=1S/C25H29N5O4/c1-33-25(32)20-9-7-19(8-10-20)17-29-14-12-23-28-27-22(30(23)16-15-29)11-13-26-24(31)18-34-21-5-3-2-4-6-21/h2-10H,11-18H2,1H3,(H,26,31)
• InChIKey: JYWYQNGNHDXJJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.839861
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.77917856
• LogD (pH = 7.4): 0.9863427
• Log P: 1.6976991
• 摩尔折射率: 129.2694 cm^3
• 极化性: 48.98143 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.96
• LOG S: -4.15
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9