N-(1-{7-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide

• ChemBase编号: 519621
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(n2c(nn1)CCN(C/C(=C/c1ccccc1)/C)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)C
• InChI: InChI=1S/C23H27N5O2/c1-17(15-19-7-4-3-5-8-19)16-27-11-10-21-25-26-22(28(21)13-12-27)18(2)24-23(29)20-9-6-14-30-20/h3-9,14-15,18H,10-13,16H2,1-2H3,(H,24,29)/b17-15+
• InChIKey: NPZCZNFAIVFTGA-BMRADRMJSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -4.43

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.987584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03218727
• LogD (pH = 7.4): 1.7550676
• Log P: 2.276768
• 摩尔折射率: 118.7385 cm^3
• 极化性: 44.040985 Å^3
• 极化表面积: 76.19 Å^2