4-methyl-3-{[(oxolan-3-yl)carbamoyl]amino}-N-propylbenzamide

• ChemBase编号: 459166
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C(=O)(Nc1cc(C(=O)NCCC)ccc1C)NC1CCOC1
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)NC(=O)NC1CCOC1)C
• InChI: InChI=1S/C16H23N3O3/c1-3-7-17-15(20)12-5-4-11(2)14(9-12)19-16(21)18-13-6-8-22-10-13/h4-5,9,13H,3,6-8,10H2,1-2H3,(H,17,20)(H2,18,19,21)
• InChIKey: WFOVTHRQNIHSJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-{[(oxolan-3-yl)carbamoyl]amino}-N-propylbenzamide
• IUPAC传统名: 4-methyl-3-{[(oxolan-3-yl)carbamoyl]amino}-N-propylbenzamide
• 别名: 4-methyl-N-propyl-3-{[(tetrahydrofuran-3-ylamino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 13.340976
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4693809
• LogD (pH = 7.4): 1.4693807
• Log P: 1.4693812
• 摩尔折射率: 86.3934 cm^3
• 极化性: 31.977465 Å^3
• 极化表面积: 79.46 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: 3
• Log P: 1.4
• LOG S: -2.62
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5