3-(2-chlorophenyl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 755385
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: N1(c2cc(NC(=O)N3CC(c4c(Cl)cccc4)CC3)ccc2OCC1=O)C
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1Cl)Nc1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C20H20ClN3O3/c1-23-17-10-14(6-7-18(17)27-12-19(23)25)22-20(26)24-9-8-13(11-24)15-4-2-3-5-16(15)21/h2-7,10,13H,8-9,11-12H2,1H3,(H,22,26)
• InChIKey: BTBRDDKVRXSOKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(2-chlorophenyl)-N-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide
• 别名: 3-(2-chlorophenyl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.690336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4788158
• LogD (pH = 7.4): 2.4788158
• Log P: 2.478816
• 摩尔折射率: 104.1865 cm^3
• 极化性: 39.298496 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.45
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2