N-(2-methyl-1-{7-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)furan-3-carboxamide

• ChemBase编号: 326811
• 分子式: C23H30N6O4
• 平均质量: 454.5221
• 单一同位素质量: 454.23285347
• SMILES: c1(n2c(nn1)CCN(C(=O)c1noc(c1)CC(C)C)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1cocc1)C
• InChI: InChI=1S/C23H30N6O4/c1-14(2)11-17-12-18(27-33-17)23(31)28-7-5-19-25-26-21(29(19)9-8-28)20(15(3)4)24-22(30)16-6-10-32-13-16/h6,10,12-15,20H,5,7-9,11H2,1-4H3,(H,24,30)
• InChIKey: GNHSHMVHPQYNBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{7-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)furan-3-carboxamide
• IUPAC传统名: N-(2-methyl-1-{7-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)furan-3-carboxamide
• 别名: N-(1-{7-[(5-isobutyl-3-isoxazolyl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.965189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9515969
• LogD (pH = 7.4): 1.9516474
• Log P: 1.9516481
• 摩尔折射率: 123.4784 cm^3
• 极化性: 45.37699 Å^3
• 极化表面积: 119.29 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: 8
• 质子供体: 1
• Log P: 0.67
• LOG S: -5.14
• 极化表面积: 119.29 Å^2
• 可自由旋转的化学键: 5