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

• ChemBase编号: 511130
• 分子式: C21H25NO3S
• 平均质量: 371.4931
• 单一同位素质量: 371.15551467
• SMILES: C(=O)(c1c(ccs1)C)N(C1CC1)Cc1ccc(OCC2(COC2)C)cc1
• Canonical SMILES: Cc1ccsc1C(=O)N(C1CC1)Cc1ccc(cc1)OCC1(C)COC1
• InChI: InChI=1S/C21H25NO3S/c1-15-9-10-26-19(15)20(23)22(17-5-6-17)11-16-3-7-18(8-4-16)25-14-21(2)12-24-13-21/h3-4,7-10,17H,5-6,11-14H2,1-2H3
• InChIKey: GVEQNRMIMLKJLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-methyl-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-3-methyl-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)thiophene-2-carboxamide
• 别名: N-cyclopropyl-3-methyl-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): 3.9523726
• LogD (pH = 7.4): 3.9523728
• Log P: 3.9523728
• 摩尔折射率: 103.3295 cm^3
• 极化性: 39.668774 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: 2.99
• LOG S: -4.4
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7