N-(3-methyl-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}butyl)furan-2-carboxamide

• ChemBase编号: 430436
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: c1(n2c(nn1)CCN(C/C(=C/c1ccccc1)/C)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C/C(=C/c1ccccc1)/C)NC(=O)c1ccco1)C
• InChI: InChI=1S/C26H33N5O2/c1-19(2)16-22(27-26(32)23-10-7-15-33-23)25-29-28-24-11-12-30(13-14-31(24)25)18-20(3)17-21-8-5-4-6-9-21/h4-10,15,17,19,22H,11-14,16,18H2,1-3H3,(H,27,32)/b20-17+
• InChIKey: OXKAHCNZPABTOH-LVZFUZTISA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-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}butyl)furan-2-carboxamide
• IUPAC传统名: N-(3-methyl-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}butyl)furan-2-carboxamide
• 别名: N-(3-methyl-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}butyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.983333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2865319
• LogD (pH = 7.4): 3.0093517
• Log P: 3.5308783
• 摩尔折射率: 132.4121 cm^3
• 极化性: 49.56398 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.18
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7