N-cyclopropyl-2-ethyl-N-{[3-(oxolan-2-ylmethoxy)phenyl]methyl}butanamide

• ChemBase编号: 324853
• 分子式: C21H31NO3
• 平均质量: 345.47574
• 单一同位素质量: 345.23039386
• SMILES: N(C(=O)C(CC)CC)(C1CC1)Cc1cc(OCC2OCCC2)ccc1
• Canonical SMILES: CCC(C(=O)N(C1CC1)Cc1cccc(c1)OCC1CCCO1)CC
• InChI: InChI=1S/C21H31NO3/c1-3-17(4-2)21(23)22(18-10-11-18)14-16-7-5-8-19(13-16)25-15-20-9-6-12-24-20/h5,7-8,13,17-18,20H,3-4,6,9-12,14-15H2,1-2H3
• InChIKey: HNJZEOPRUCCJLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-ethyl-N-{[3-(oxolan-2-ylmethoxy)phenyl]methyl}butanamide
• IUPAC传统名: N-cyclopropyl-2-ethyl-N-{[3-(oxolan-2-ylmethoxy)phenyl]methyl}butanamide
• 别名: N-cyclopropyl-2-ethyl-N-[3-(tetrahydro-2-furanylmethoxy)benzyl]butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.000678
• LogD (pH = 7.4): 4.0006785
• Log P: 4.0006785
• 摩尔折射率: 99.2044 cm^3
• 极化性: 39.065956 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.65
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7