N-[2-(dimethylamino)ethyl]-3-methoxy-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 843776
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: c1(C(=O)N(CC2OCCC2)CCN(C)C)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N(CC1CCCO1)CCN(C)C)C
• InChI: InChI=1S/C16H26N2O3S/c1-12-10-14(20-4)15(22-12)16(19)18(8-7-17(2)3)11-13-6-5-9-21-13/h10,13H,5-9,11H2,1-4H3
• InChIKey: TWXYTEFMUKAFHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-methoxy-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-methoxy-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-3-methoxy-5-methyl-N-(tetrahydrofuran-2-ylmethyl)thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.744691
• LogD (pH = 7.4): 1.0107048
• Log P: 2.1095426
• 摩尔折射率: 89.613 cm^3
• 极化性: 34.1971 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.99
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7