2-(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase编号: 526190
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(c2c(OCC1=O)ccc(c2)C)CC(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(CN1C(=O)COc2c1cc(C)cc2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H23N5O3/c1-13-3-4-17-16(7-13)23(19(26)12-27-17)11-18(25)21-9-14-8-15-10-20-5-2-6-24(15)22-14/h3-4,7-8,20H,2,5-6,9-12H2,1H3,(H,21,25)
• InChIKey: LMTPPIWARWCXIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.344544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2581599
• LogD (pH = 7.4): -1.6296657
• Log P: -0.37259203
• 摩尔折射率: 110.8014 cm^3
• 极化性: 38.165718 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.26
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4