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

• ChemBase编号: 465404
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(CC2)C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCc2n(CC1)c(nn2)CCNC(=O)COc1ccccc1
• InChI: InChI=1S/C26H31N5O3/c1-33-23-12-6-5-8-21(23)9-7-16-30-17-14-25-29-28-24(31(25)19-18-30)13-15-27-26(32)20-34-22-10-3-2-4-11-22/h2-12H,13-20H2,1H3,(H,27,32)/b9-7+
• InChIKey: GPUDNLPACRRPAK-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-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-(2-{7-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide
• 别名: N-(2-{7-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-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: 14.971449
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.39507654
• LogD (pH = 7.4): 1.9135591
• Log P: 2.1464665
• 摩尔折射率: 134.0259 cm^3
• 极化性: 50.583344 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.53
• LOG S: -4.54
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9