N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-3-propanamidobenzamide

• ChemBase编号: 345326
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N(C(=O)c1cc(NC(=O)CC)ccc1)(CC1OCCC1)CC1CCC1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C20H28N2O3/c1-2-19(23)21-17-9-4-8-16(12-17)20(24)22(13-15-6-3-7-15)14-18-10-5-11-25-18/h4,8-9,12,15,18H,2-3,5-7,10-11,13-14H2,1H3,(H,21,23)
• InChIKey: MQSOKBVTQIIYBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-3-propanamidobenzamide
• IUPAC传统名: N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-3-propanamidobenzamide
• 别名: N-(cyclobutylmethyl)-3-(propionylamino)-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.839362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8532193
• LogD (pH = 7.4): 2.8532193
• Log P: 2.8532195
• 摩尔折射率: 99.2174 cm^3
• 极化性: 37.534203 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7