N-(2-{7-[(2E)-2-methyl-3-phenylprop-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: 469420
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(C/C(=C/c1ccccc1)/C)CC2
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C26H31N5O2/c1-21(18-22-8-4-2-5-9-22)19-30-15-13-25-29-28-24(31(25)17-16-30)12-14-27-26(32)20-33-23-10-6-3-7-11-23/h2-11,18H,12-17,19-20H2,1H3,(H,27,32)/b21-18+
• InChIKey: UXCWHQAMHRECCJ-DYTRJAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2E)-2-methyl-3-phenylprop-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)-2-methyl-3-phenylprop-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)-2-methyl-3-phenyl-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

Provided by Chembridge

• Log P: 2.01
• LOG S: -4.47
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 131.8447 cm^3
• 极化性: 49.90813 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.896402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21190946
• LogD (pH = 7.4): 1.9555292
• Log P: 2.5474992