(1S,4R)-1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 348012
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: [C@@]12(c3nc(no3)c3cc(c(cc3)C)Cl)OC(=O)[C@@](C1(C)C)(CC2)C
• Canonical SMILES: O=C1O[C@@]2(C([C@@]1(C)CC2)(C)C)c1onc(n1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C18H19ClN2O3/c1-10-5-6-11(9-12(10)19)13-20-14(24-21-13)18-8-7-17(4,15(22)23-18)16(18,2)3/h5-6,9H,7-8H2,1-4H3/t17-,18+/m0/s1
• InChIKey: GICRIGHSGOFAAT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4R)-1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
• 别名: (1R*,4R*)-1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.199907
• LogD (pH = 7.4): 5.199907
• Log P: 5.199907
• 摩尔折射率: 100.6455 cm^3
• 极化性: 35.256786 Å^3
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.54
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 2