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

• ChemBase编号: 456814
• 分子式: C20H23NO3S
• 平均质量: 357.46652
• 单一同位素质量: 357.1398646
• SMILES: C(=O)(N(C1CC1)Cc1ccc(OCC2(COC2)C)cc1)c1sccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1(C)COC1)c1cccs1
• InChI: InChI=1S/C20H23NO3S/c1-20(12-23-13-20)14-24-17-8-4-15(5-9-17)11-21(16-6-7-16)19(22)18-3-2-10-25-18/h2-5,8-10,16H,6-7,11-14H2,1H3
• InChIKey: SMFJKXDPTRLSCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4389513
• LogD (pH = 7.4): 3.4389513
• Log P: 3.4389513
• 摩尔折射率: 98.2883 cm^3
• 极化性: 37.91345 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: 3.2
• LOG S: -3.97
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7