2,5-dimethyl-N-[(1R,3S)-3-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}cyclopentyl]furan-3-carboxamide

• ChemBase编号: 608777
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(C(=O)N[C@H]2C[C@@H](C(=O)N(Cc3nc(no3)C)C)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1noc(n1)CN(C(=O)[C@H]1CC[C@H](C1)NC(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C18H24N4O4/c1-10-7-15(11(2)25-10)17(23)20-14-6-5-13(8-14)18(24)22(4)9-16-19-12(3)21-26-16/h7,13-14H,5-6,8-9H2,1-4H3,(H,20,23)/t13-,14+/m0/s1
• InChIKey: YXUBBUWRPDQVFZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[(1R,3S)-3-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}cyclopentyl]furan-3-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-[(1R,3S)-3-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}cyclopentyl]furan-3-carboxamide
• 别名: 2,5-dimethyl-N-[(1R*,3S*)-3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}carbonyl)cyclopentyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 14.716041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9223528
• LogD (pH = 7.4): 0.9223531
• Log P: 0.9223531
• 摩尔折射率: 96.2947 cm^3
• 极化性: 35.35817 Å^3
• 极化表面积: 101.47 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: 6
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.31
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 5