N-cyclopropyl-5-methyl-N-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}thiophene-2-carboxamide

• ChemBase编号: 603029
• 分子式: C22H22N2O2S
• 平均质量: 378.48728
• 单一同位素质量: 378.14019895
• SMILES: C(=O)(c1sc(cc1)C)N(C1CC1)Cc1cc(OCc2ncccc2)ccc1
• Canonical SMILES: Cc1ccc(s1)C(=O)N(C1CC1)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C22H22N2O2S/c1-16-8-11-21(27-16)22(25)24(19-9-10-19)14-17-5-4-7-20(13-17)26-15-18-6-2-3-12-23-18/h2-8,11-13,19H,9-10,14-15H2,1H3
• InChIKey: UQSZTNDLWMQJCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-methyl-N-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-methyl-N-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}thiophene-2-carboxamide
• 别名: N-cyclopropyl-5-methyl-N-[3-(2-pyridinylmethoxy)benzyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4427447
• LogD (pH = 7.4): 4.450519
• Log P: 4.450619
• 摩尔折射率: 107.0965 cm^3
• 极化性: 41.025154 Å^3
• 极化表面积: 42.43 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: 3.61
• LOG S: -5.74
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7