3-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide

• ChemBase编号: 620373
• 分子式: C16H19NO3S
• 平均质量: 305.39196
• 单一同位素质量: 305.10856447
• SMILES: C(=O)(c1c(cco1)C)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: Cc1ccoc1C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C16H19NO3S/c1-12-4-7-20-15(12)16(18)17(9-13-5-8-21-11-13)10-14-3-2-6-19-14/h4-5,7-8,11,14H,2-3,6,9-10H2,1H3
• InChIKey: CINAURDEMGWDIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 3-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide
• 别名: 3-methyl-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7684104
• LogD (pH = 7.4): 2.7684104
• Log P: 2.7684104
• 摩尔折射率: 82.335 cm^3
• 极化性: 31.090591 Å^3
• 极化表面积: 42.68 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: 2.85
• LOG S: -3.86
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5