N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 529544
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)Cc2onc(c2)C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C19H23N3O4/c1-12-8-16(26-21-12)9-19(24)22-10-17(18(11-22)20-13(2)23)14-4-6-15(25-3)7-5-14/h4-8,17-18H,9-11H2,1-3H3,(H,20,23)/t17-,18+/m0/s1
• InChIKey: MCABLQASHWDOLM-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.968893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09283638
• LogD (pH = 7.4): 0.09284117
• Log P: 0.092841245
• 摩尔折射率: 95.827 cm^3
• 极化性: 36.64442 Å^3
• 极化表面积: 84.67 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: 0.76
• LOG S: -2.46
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5