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

• ChemBase编号: 471871
• 分子式: C22H33NO3
• 平均质量: 359.50232
• 单一同位素质量: 359.24604392
• SMILES: N(C(=O)C(CC)CC)(C1CC1)Cc1cc(OCC2OCCCC2)ccc1
• Canonical SMILES: CCC(C(=O)N(C1CC1)Cc1cccc(c1)OCC1CCCCO1)CC
• InChI: InChI=1S/C22H33NO3/c1-3-18(4-2)22(24)23(19-11-12-19)15-17-8-7-10-20(14-17)26-16-21-9-5-6-13-25-21/h7-8,10,14,18-19,21H,3-6,9,11-13,15-16H2,1-2H3
• InChIKey: OTPVAMFYVYVFRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 103.8054 cm^3
• 极化性: 40.908333 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4452467
• LogD (pH = 7.4): 4.445247
• Log P: 4.445247

Provided by Chembridge

• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.99