N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(dimethyl-1,2-oxazol-4-yl)propanamide

• ChemBase编号: 504690
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1c(onc1C)C)C1CCCCCC1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)C1CCCCCC1)CCc1c(C)noc1C
• InChI: InChI=1S/C19H29N3O3/c1-13-17(14(2)25-21-13)9-10-18(23)20-15-11-19(24)22(12-15)16-7-5-3-4-6-8-16/h15-16H,3-12H2,1-2H3,(H,20,23)
• InChIKey: NTPWKWNSYCVPEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• 别名: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-3-(3,5-dimethyl-4-isoxazolyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.247727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.655206
• LogD (pH = 7.4): 1.6552594
• Log P: 1.65526
• 摩尔折射率: 95.5847 cm^3
• 极化性: 36.60753 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.72
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5