N-(furan-2-ylmethyl)-3-methoxy-N-(3-methylbutan-2-yl)propanamide

• ChemBase编号: 575717
• 分子式: C14H23NO3
• 平均质量: 253.33732
• 单一同位素质量: 253.1677936
• SMILES: N(C(=O)CCOC)(C(C(C)C)C)Cc1occc1
• Canonical SMILES: COCCC(=O)N(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C14H23NO3/c1-11(2)12(3)15(14(16)7-9-17-4)10-13-6-5-8-18-13/h5-6,8,11-12H,7,9-10H2,1-4H3
• InChIKey: UUYZHXHSPXURIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-methoxy-N-(3-methylbutan-2-yl)propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-methoxy-N-(3-methylbutan-2-yl)propanamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-3-methoxypropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9255527
• LogD (pH = 7.4): 1.925553
• Log P: 1.925553
• 摩尔折射率: 70.5786 cm^3
• 极化性: 27.512133 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.99
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 7