6-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 581260
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)Cc2cc3NC(=O)COc3cc2)CC1)C
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)CC(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H21N5O4/c1-22-18(26)10-14(11-20-22)23-4-6-24(7-5-23)19(27)9-13-2-3-16-15(8-13)21-17(25)12-28-16/h2-3,8,10-11H,4-7,9,12H2,1H3,(H,21,25)
• InChIKey: RBNLONGWYGXBRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-{2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-oxoethyl}-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-1-piperazinyl]-2-oxoethyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.593988
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.70795304
• LogD (pH = 7.4): -0.7079781
• Log P: -0.7079517
• 摩尔折射率: 104.3621 cm^3
• 极化性: 38.074596 Å^3
• 极化表面积: 94.55 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: 0.26
• LOG S: -3.53
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 3