N-(2-methyl-1-{7-[4-(thiophen-2-yl)butanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)oxolane-3-carboxamide

• ChemBase编号: 510901
• 分子式: C23H33N5O3S
• 平均质量: 459.60482
• 单一同位素质量: 459.23041094
• SMILES: c1(n2c(nn1)CCN(C(=O)CCCc1sccc1)CC2)C(NC(=O)C1COCC1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)CCCc1cccs1)NC(=O)C1COCC1)C
• InChI: InChI=1S/C23H33N5O3S/c1-16(2)21(24-23(30)17-9-13-31-15-17)22-26-25-19-8-10-27(11-12-28(19)22)20(29)7-3-5-18-6-4-14-32-18/h4,6,14,16-17,21H,3,5,7-13,15H2,1-2H3,(H,24,30)
• InChIKey: DULGWUJZRZIZCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{7-[4-(thiophen-2-yl)butanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-methyl-1-{7-[4-(thiophen-2-yl)butanoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)oxolane-3-carboxamide
• 别名: N-(2-methyl-1-{7-[4-(2-thienyl)butanoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.747266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6676382
• LogD (pH = 7.4): 1.6676873
• Log P: 1.6676896
• 摩尔折射率: 124.6942 cm^3
• 极化性: 47.516724 Å^3
• 极化表面积: 89.35 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: 0.17
• LOG S: -4.61
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7