N-(1-{7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-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: 660793
• 分子式: C24H30FN5O3
• 平均质量: 455.5251032
• 单一同位素质量: 455.23326807
• SMILES: c1(n2c(nn1)CCN(C(=O)/C(=C/c1ccccc1)/F)CC2)C(NC(=O)C1COCC1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)/C(=C/c1ccccc1)/F)NC(=O)C1COCC1)C
• InChI: InChI=1S/C24H30FN5O3/c1-16(2)21(26-23(31)18-9-13-33-15-18)22-28-27-20-8-10-29(11-12-30(20)22)24(32)19(25)14-17-6-4-3-5-7-17/h3-7,14,16,18,21H,8-13,15H2,1-2H3,(H,26,31)/b19-14-
• InChIKey: MPKHXIVRWZICHP-RGEXLXHISA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-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-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-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-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-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: 12.226997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3183212
• LogD (pH = 7.4): 1.3183663
• Log P: 1.3183726
• 摩尔折射率: 124.3455 cm^3
• 极化性: 46.54776 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -4.82
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5