2-[4-methyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-1-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 494935
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(c2c(OC(CC(=O)N3CCNCC3)C1)ccc(C(=O)N1CCCC1)c2)C
• Canonical SMILES: O=C(N1CCNCC1)CC1CN(C)c2c(O1)ccc(c2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H28N4O3/c1-22-14-16(13-19(25)23-10-6-21-7-11-23)27-18-5-4-15(12-17(18)22)20(26)24-8-2-3-9-24/h4-5,12,16,21H,2-3,6-11,13-14H2,1H3
• InChIKey: KTFJPPLHYQIGHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-1-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-methyl-6-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-1-(piperazin-1-yl)ethanone
• 别名: 4-methyl-2-(2-oxo-2-piperazin-1-ylethyl)-6-(pyrrolidin-1-ylcarbonyl)-3,4-dihydro-2H-1,4-benzoxazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.939775
• LogD (pH = 7.4): -0.2257131
• Log P: 0.33512762
• 摩尔折射率: 104.2188 cm^3
• 极化性: 39.484543 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.41
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3