N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-5-(methoxymethyl)thiophene-2-carboxamide

• ChemBase编号: 823316
• 分子式: C18H19NO4S
• 平均质量: 345.41276
• 单一同位素质量: 345.10347909
• SMILES: C(=O)(c1sc(cc1)COC)N(C1CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COCc1ccc(s1)C(=O)N(C1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19NO4S/c1-21-10-14-5-7-17(24-14)18(20)19(13-3-4-13)9-12-2-6-15-16(8-12)23-11-22-15/h2,5-8,13H,3-4,9-11H2,1H3
• InChIKey: LEOIKUBMDQDDIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-5-(methoxymethyl)thiophene-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-5-(methoxymethyl)thiophene-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-5-(methoxymethyl)thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.005607
• LogD (pH = 7.4): 3.005607
• Log P: 3.005607
• 摩尔折射率: 90.7616 cm^3
• 极化性: 34.94062 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.85
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6