N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 394663
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(noc2c1CCCC2)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1noc2c1CCCC2)N(C)C
• InChI: InChI=1S/C19H26N6O3/c1-23(2)19(27)24-8-5-9-25-14(12-24)10-13(21-25)11-20-18(26)17-15-6-3-4-7-16(15)28-22-17/h10H,3-9,11-12H2,1-2H3,(H,20,26)
• InChIKey: LTQMIVYBJNSMRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N,N-dimethyl-2-{[(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.326602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.338616
• LogD (pH = 7.4): 0.33863956
• Log P: 0.33864444
• 摩尔折射率: 115.6685 cm^3
• 极化性: 38.480473 Å^3
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.35
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 3