3-acetamido-N-[(4-methoxynaphthalen-1-yl)methyl]-N-(propan-2-yl)propanamide

• ChemBase编号: 613671
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N(Cc1c2c(c(cc1)OC)cccc2)(C(=O)CCNC(=O)C)C(C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN(C(=O)CCNC(=O)C)C(C)C
• InChI: InChI=1S/C20H26N2O3/c1-14(2)22(20(24)11-12-21-15(3)23)13-16-9-10-19(25-4)18-8-6-5-7-17(16)18/h5-10,14H,11-13H2,1-4H3,(H,21,23)
• InChIKey: WBXZDUDYRKCXNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-[(4-methoxynaphthalen-1-yl)methyl]-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-acetamido-N-isopropyl-N-[(4-methoxynaphthalen-1-yl)methyl]propanamide
• 别名: 3-(acetylamino)-N-isopropyl-N-[(4-methoxy-1-naphthyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.830998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8784548
• LogD (pH = 7.4): 1.8784549
• Log P: 1.8784549
• 摩尔折射率: 98.4556 cm^3
• 极化性: 39.34556 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: 2.61
• LOG S: -3.92
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7