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

• ChemBase编号: 316856
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(CC2)C/C=C/c1ccccc1
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H29N5O2/c31-25(20-32-22-11-5-2-6-12-22)26-15-13-23-27-28-24-14-17-29(18-19-30(23)24)16-7-10-21-8-3-1-4-9-21/h1-12H,13-20H2,(H,26,31)/b10-7+
• InChIKey: VEISISKXBNQIDG-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-(2-{7-[(2E)-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)acetamide
• IUPAC传统名: 2-phenoxy-N-(2-{7-[(2E)-3-phenylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)acetamide
• 别名: 2-phenoxy-N-(2-{7-[(2E)-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)acetamide

理论计算性质

JChem

• Acid pKa: 14.971449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26021233
• LogD (pH = 7.4): 1.9187676
• Log P: 2.3041377
• 摩尔折射率: 127.5627 cm^3
• 极化性: 48.065563 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.55
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9