2-[4-methyl-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase编号: 612969
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccc2OCC1CC(=O)NCC(=C)C)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N1CCOCC1)NCC(=C)C
• InChI: InChI=1S/C20H27N3O4/c1-14(2)12-21-19(24)11-16-13-27-18-5-4-15(10-17(18)22(16)3)20(25)23-6-8-26-9-7-23/h4-5,10,16H,1,6-9,11-13H2,2-3H3,(H,21,24)
• InChIKey: MEVREFTVBINDMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[4-methyl-6-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: 2-[4-methyl-6-(morpholin-4-ylcarbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-(2-methylprop-2-en-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.152031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99769145
• LogD (pH = 7.4): 0.99769306
• Log P: 0.9976931
• 摩尔折射率: 103.5449 cm^3
• 极化性: 39.145786 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 0.03
• LOG S: -3.26
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5