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

• ChemBase编号: 553232
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(c2c(OC(CC(=O)N3CCCC3)C1)ccc(C(=O)N1CCCC1)c2)C
• Canonical SMILES: O=C(N1CCCC1)CC1CN(C)c2c(O1)ccc(c2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H27N3O3/c1-21-14-16(13-19(24)22-8-2-3-9-22)26-18-7-6-15(12-17(18)21)20(25)23-10-4-5-11-23/h6-7,12,16H,2-5,8-11,13-14H2,1H3
• InChIKey: IHUUCGWPBLYRLA-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-(pyrrolidin-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-(pyrrolidin-1-yl)ethanone
• 别名: 4-methyl-2-(2-oxo-2-pyrrolidin-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): 1.2768449
• LogD (pH = 7.4): 1.2768533
• Log P: 1.2768534
• 摩尔折射率: 101.0044 cm^3
• 极化性: 37.95546 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: 0.85
• LOG S: -3.27
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3