N-(1-{7-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)-4-methoxybenzamide

• ChemBase编号: 421409
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c1(n2c(nn1)CCN(C/C(=C/c1occc1)/C)CC2)C(NC(=O)c1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NC(c1nnc2n1CCN(CC2)C/C(=C/c1ccco1)/C)C(C)C
• InChI: InChI=1S/C26H33N5O3/c1-18(2)24(27-26(32)20-7-9-21(33-4)10-8-20)25-29-28-23-11-12-30(13-14-31(23)25)17-19(3)16-22-6-5-15-34-22/h5-10,15-16,18,24H,11-14,17H2,1-4H3,(H,27,32)/b19-16+
• InChIKey: JLMGAJOSUUMFDV-KNTRCKAVSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)-4-methoxybenzamide
• IUPAC传统名: N-(1-{7-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)-4-methoxybenzamide
• 别名: N-(1-{7-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.829304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2765653
• LogD (pH = 7.4): 2.7827137
• Log P: 3.006592
• 摩尔折射率: 134.1973 cm^3
• 极化性: 50.239567 Å^3
• 极化表面积: 85.42 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: 2.77
• LOG S: -4.93
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6