N-(2,2-difluoroethyl)-2-[4-methyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetamide

• ChemBase编号: 380986
• 分子式: C18H23F2N3O3
• 平均质量: 367.3903264
• 单一同位素质量: 367.17074805
• SMILES: N1(c2c(OC(CC(=O)NCC(F)F)C1)ccc(C(=O)N1CCCC1)c2)C
• Canonical SMILES: FC(CNC(=O)CC1CN(C)c2c(O1)ccc(c2)C(=O)N1CCCC1)F
• InChI: InChI=1S/C18H23F2N3O3/c1-22-11-13(9-17(24)21-10-16(19)20)26-15-5-4-12(8-14(15)22)18(25)23-6-2-3-7-23/h4-5,8,13,16H,2-3,6-7,9-11H2,1H3,(H,21,24)
• InChIKey: RCKUEUCPLPRJEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1137066
• LogD (pH = 7.4): 1.1136774
• Log P: 1.1137156
• 摩尔折射率: 93.1271 cm^3
• 极化性: 34.551746 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.403614

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.67
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5