N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 592625
• 分子式: C18H19NO4S
• 平均质量: 345.41276
• 单一同位素质量: 345.10347909
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCO1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19NO4S/c1-19(10-12-4-5-13-15(9-12)23-11-22-13)18(20)17-7-6-16(24-17)14-3-2-8-21-14/h4-7,9,14H,2-3,8,10-11H2,1H3
• InChIKey: BPBGXLSIZXNVOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(tetrahydrofuran-2-yl)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: 34.940544 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.49
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4