2-(3-fluorophenyl)-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)acetamide

• ChemBase编号: 590760
• 分子式: C25H28FN5O2
• 平均质量: 449.5205232
• 单一同位素质量: 449.22270338
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1c(OC)cccc1)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCn2c(CC1)nnc2CNC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C25H28FN5O2/c1-33-22-10-3-2-7-20(22)8-5-12-30-13-11-23-28-29-24(31(23)15-14-30)18-27-25(32)17-19-6-4-9-21(26)16-19/h2-10,16H,11-15,17-18H2,1H3,(H,27,32)/b8-5+
• InChIKey: RXMRKNVFMAVXRO-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-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)acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-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)acetamide
• 别名: 2-(3-fluorophenyl)-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)acetamide

理论计算性质

JChem

• Acid pKa: 12.658343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65012825
• LogD (pH = 7.4): 2.1500885
• Log P: 2.369592
• 摩尔折射率: 128.3027 cm^3
• 极化性: 47.72166 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: 1.85
• LOG S: -4.97
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7