5-(methoxymethyl)-N-methyl-N-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 537102
• 分子式: C16H26N2O2S
• 平均质量: 310.45484
• 单一同位素质量: 310.17149908
• SMILES: c1(C(=O)N(CC2C(N(CC2)C)(C)C)C)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N(CC1CCN(C1(C)C)C)C
• InChI: InChI=1S/C16H26N2O2S/c1-16(2)12(8-9-18(16)4)10-17(3)15(19)14-7-6-13(21-14)11-20-5/h6-7,12H,8-11H2,1-5H3
• InChIKey: ZPLDAGDGOGEBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-methyl-N-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-methyl-N-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide
• 别名: 5-(methoxymethyl)-N-methyl-N-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4074734
• LogD (pH = 7.4): -0.1110116
• Log P: 1.9738824
• 摩尔折射率: 87.7972 cm^3
• 极化性: 33.581203 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.14
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5