N-[(3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 521238
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(onc1C)C)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1c(C)noc1C
• InChI: InChI=1S/C19H25N3O3/c1-12-17(13(2)25-21-12)9-22-10-18(19(11-22)20-14(3)23)15-5-7-16(24-4)8-6-15/h5-8,18-19H,9-11H2,1-4H3,(H,20,23)/t18-,19+/m0/s1
• InChIKey: UBBSONWACDTLRO-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.123005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5423071
• LogD (pH = 7.4): 0.23056959
• Log P: 1.0356404
• 摩尔折射率: 96.7187 cm^3
• 极化性: 36.84761 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.86
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5