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}ethyl)oxane-4-carboxamide

• ChemBase编号: 343762
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c1(n2c(nn1)CCN(CC2)C/C=C/c1c(OC)cccc1)C(NC(=O)C1CCOCC1)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCOCC1)C
• InChI: InChI=1S/C24H33N5O3/c1-18(25-24(30)20-10-16-32-17-11-20)23-27-26-22-9-13-28(14-15-29(22)23)12-5-7-19-6-3-4-8-21(19)31-2/h3-8,18,20H,9-17H2,1-2H3,(H,25,30)/b7-5+
• InChIKey: GPBTZDUJXKWEQO-FNORWQNLSA-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}ethyl)oxane-4-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}ethyl)oxane-4-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}ethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.026529
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29247817
• LogD (pH = 7.4): 1.180594
• Log P: 1.3823203
• 摩尔折射率: 126.609 cm^3
• 极化性: 47.64666 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.79
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6