N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

• ChemBase编号: 651851
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)Cc1cc2NC(=O)COc2cc1)C(C)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCNCC2)C(C)C)Cc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C20H26N6O3/c1-12(2)19(20-25-24-16-5-6-21-7-8-26(16)20)23-17(27)10-13-3-4-15-14(9-13)22-18(28)11-29-15/h3-4,9,12,19,21H,5-8,10-11H2,1-2H3,(H,22,28)(H,23,27)
• InChIKey: LONIONXERFRNRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide
• IUPAC传统名: N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)acetamide
• 别名: N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.553173
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.124265
• LogD (pH = 7.4): -1.6390187
• Log P: -0.09524783
• 摩尔折射率: 109.6538 cm^3
• 极化性: 40.9886 Å^3
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.81
• LOG S: -2.72
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 5