6-methoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)hexanamide

• ChemBase编号: 471358
• 分子式: C17H27NO3S
• 平均质量: 325.46618
• 单一同位素质量: 325.17116473
• SMILES: N(C(=O)CCCCCOC)(Cc1cscc1)CC1OCCC1
• Canonical SMILES: COCCCCCC(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C17H27NO3S/c1-20-9-4-2-3-7-17(19)18(12-15-8-11-22-14-15)13-16-6-5-10-21-16/h8,11,14,16H,2-7,9-10,12-13H2,1H3
• InChIKey: WWGXIQKSSWZZGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)hexanamide
• IUPAC传统名: 6-methoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)hexanamide
• 别名: 6-methoxy-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)hexanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5812573
• LogD (pH = 7.4): 2.5812576
• Log P: 2.5812576
• 摩尔折射率: 89.3422 cm^3
• 极化性: 34.794235 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.48
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 10