N-({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}methyl)-2-phenylacetamide

• ChemBase编号: 438718
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1c(OC)cccc1)CNC(=O)Cc1ccccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-32-22-12-6-5-10-21(22)11-7-14-29-15-13-23-27-28-24(30(23)17-16-29)19-26-25(31)18-20-8-3-2-4-9-20/h2-12H,13-19H2,1H3,(H,26,31)/b11-7+
• InChIKey: WGWIJXFYTCHYLD-YRNVUSSQSA-N

名称和登记号

名称

• IUPAC标准名: N-({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}methyl)-2-phenylacetamide
• IUPAC传统名: N-({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}methyl)-2-phenylacetamide
• 别名: N-({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}methyl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.377266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5074262
• LogD (pH = 7.4): 2.0073888
• Log P: 2.22689
• 摩尔折射率: 128.0863 cm^3
• 极化性: 48.063076 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -4.61
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7