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

• ChemBase编号: 739275
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(c2c(OC(CC(=O)N3CCCCC3)C1)ccc(C(=O)N1CCCC1)c2)C
• Canonical SMILES: O=C(N1CCCCC1)CC1CN(C)c2c(O1)ccc(c2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-22-15-17(14-20(25)23-9-3-2-4-10-23)27-19-8-7-16(13-18(19)22)21(26)24-11-5-6-12-24/h7-8,13,17H,2-6,9-12,14-15H2,1H3
• InChIKey: MZULBTSQLJYARA-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-(piperidin-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-(piperidin-1-yl)ethanone
• 别名: 4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)-6-(pyrrolidin-1-ylcarbonyl)-3,4-dihydro-2H-1,4-benzoxazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7214135
• LogD (pH = 7.4): 1.721422
• Log P: 1.7214221
• 摩尔折射率: 105.6054 cm^3
• 极化性: 39.792614 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.79
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3