2-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 322752
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)N1c2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c1cccc2)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C19H22N4O3/c24-18-12-15(21-8-4-1-5-9-21)13-20-23(18)14-19(25)22-10-11-26-17-7-3-2-6-16(17)22/h2-3,6-7,12-13H,1,4-5,8-11,14H2
• InChIKey: GAWGIQWORMXMML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-5-(1-piperidinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 极化性: 36.81209 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.504757
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.89984703
• LogD (pH = 7.4): 0.89981353
• Log P: 0.8998476
• 摩尔折射率: 98.6658 cm^3

Provided by Chembridge

• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.75