3-acetamido-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 548697
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N(C(=O)c1cc(NC(=O)C)ccc1)(Cc1cscc1)CC1OCCC1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C19H22N2O3S/c1-14(22)20-17-5-2-4-16(10-17)19(23)21(11-15-7-9-25-13-15)12-18-6-3-8-24-18/h2,4-5,7,9-10,13,18H,3,6,8,11-12H2,1H3,(H,20,22)
• InChIKey: YWLGWKBYRQJMPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: 3-acetamido-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)benzamide
• 别名: 3-(acetylamino)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.987788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4324527
• LogD (pH = 7.4): 2.4324527
• Log P: 2.4324527
• 摩尔折射率: 99.7659 cm^3
• 极化性: 37.314903 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.08
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6