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

• ChemBase编号: 682000
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N(C(=O)C(C)C)(C1CC1)Cc1ccc(OCC2(COC2)C)cc1
• Canonical SMILES: CC(C(=O)N(C1CC1)Cc1ccc(cc1)OCC1(C)COC1)C
• InChI: InChI=1S/C19H27NO3/c1-14(2)18(21)20(16-6-7-16)10-15-4-8-17(9-5-15)23-13-19(3)11-22-12-19/h4-5,8-9,14,16H,6-7,10-13H2,1-3H3
• InChIKey: NPDDVUZXBSWKCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9154174
• LogD (pH = 7.4): 2.9154177
• Log P: 2.9154177
• 摩尔折射率: 89.9293 cm^3
• 极化性: 35.382557 Å^3
• 极化表面积: 38.77 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: 1.72
• LOG S: -2.69
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6