3-butyl-4-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-1-methylpiperazin-2-one

• ChemBase编号: 773846
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CN2C(C(=O)N(CC2)C)CCCC)c2c(OCC1)cccc2
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)CC(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C19H27N3O3/c1-3-4-7-16-19(24)20(2)10-11-21(16)14-18(23)22-12-13-25-17-9-6-5-8-15(17)22/h5-6,8-9,16H,3-4,7,10-14H2,1-2H3
• InChIKey: DYYINDPUUHVRGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.467257
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3330115
• LogD (pH = 7.4): 1.5607805
• Log P: 1.5646163
• 摩尔折射率: 95.9112 cm^3
• 极化性: 37.42473 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.65
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5