N-cyclopropyl-2-ethyl-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)butanamide

• ChemBase编号: 498375
• 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)Cc1ccc(OCC2(COC2)C)cc1
• Canonical SMILES: CCC(C(=O)N(C1CC1)Cc1ccc(cc1)OCC1(C)COC1)CC
• InChI: InChI=1S/C21H31NO3/c1-4-17(5-2)20(23)22(18-8-9-18)12-16-6-10-19(11-7-16)25-15-21(3)13-24-14-21/h6-7,10-11,17-18H,4-5,8-9,12-15H2,1-3H3
• InChIKey: OMIZBIBFIRSDKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-ethyl-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)butanamide
• IUPAC传统名: N-cyclopropyl-2-ethyl-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)butanamide
• 别名: N-cyclopropyl-2-ethyl-N-{4-[(3-methyl-3-oxetanyl)methoxy]benzyl}butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8045545
• LogD (pH = 7.4): 3.804555
• Log P: 3.804555
• 摩尔折射率: 99.1313 cm^3
• 极化性: 39.066013 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: 2.78
• LOG S: -3.32
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7