N-(1-{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}-2-methylpropyl)oxolane-3-carboxamide

• ChemBase编号: 314170
• 分子式: C25H35N5O3
• 平均质量: 453.5771
• 单一同位素质量: 453.27399001
• SMILES: c1(n2c(nn1)CCN(CC2)C/C=C/c1c(OC)cccc1)C(NC(=O)C1COCC1)C(C)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)C1COCC1
• InChI: InChI=1S/C25H35N5O3/c1-18(2)23(26-25(31)20-11-16-33-17-20)24-28-27-22-10-13-29(14-15-30(22)24)12-6-8-19-7-4-5-9-21(19)32-3/h4-9,18,20,23H,10-17H2,1-3H3,(H,26,31)/b8-6+
• InChIKey: FQVLELOTJWUMOB-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{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}-2-methylpropyl)oxolane-3-carboxamide
• IUPAC传统名: N-(1-{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}-2-methylpropyl)oxolane-3-carboxamide
• 别名: N-(1-{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}-2-methylpropyl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.882155
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3067853
• LogD (pH = 7.4): 1.7795925
• Log P: 1.9811543
• 摩尔折射率: 130.8496 cm^3
• 极化性: 49.48615 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.9
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6