1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one

• ChemBase编号: 855232
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)CCc2nnc(o2)CCc2ccc(cc2)OC)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H27N3O4/c1-14-12-23(13-15(2)26-14)20(24)11-10-19-22-21-18(27-19)9-6-16-4-7-17(25-3)8-5-16/h4-5,7-8,14-15H,6,9-13H2,1-3H3/t14-,15+
• InChIKey: QDHBSWYWUSBKJL-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• IUPAC传统名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: (2R*,6S*)-4-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4019738
• LogD (pH = 7.4): 1.4019741
• Log P: 1.4019741
• 摩尔折射率: 102.0721 cm^3
• 极化性: 38.856056 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.53
• LOG S: -3.48
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6