N-[(3S,4R)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 656954
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: [C@H]1(c2oc(cc2)C)[C@@H](CN(C1)C(=O)CCc1c(onc1C)C)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C19H25N3O4/c1-11-5-7-18(25-11)16-9-22(10-17(16)20-14(4)23)19(24)8-6-15-12(2)21-26-13(15)3/h5,7,16-17H,6,8-10H2,1-4H3,(H,20,23)/t16-,17-/m1/s1
• InChIKey: MJJFSQOOUOYHCL-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.851059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.339567
• LogD (pH = 7.4): 0.33962032
• Log P: 0.33962104
• 摩尔折射率: 96.5708 cm^3
• 极化性: 36.38837 Å^3
• 极化表面积: 88.58 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: 1.44
• LOG S: -3.05
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 5