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

• ChemBase编号: 405250
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(n2c(nn1)CCN(CC2)C/C=C/c1ccc(cc1)OC)C(NC(=O)C)CC(C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCn2c(CC1)nnc2C(NC(=O)C)CC(C)C
• InChI: InChI=1S/C23H33N5O2/c1-17(2)16-21(24-18(3)29)23-26-25-22-11-13-27(14-15-28(22)23)12-5-6-19-7-9-20(30-4)10-8-19/h5-10,17,21H,11-16H2,1-4H3,(H,24,29)/b6-5+
• InChIKey: JMFWMFMHLHLKFD-AATRIKPKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.272307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32751772
• LogD (pH = 7.4): 1.9180783
• Log P: 2.2154245
• 摩尔折射率: 121.5319 cm^3
• 极化性: 45.832314 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: -4.23
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6