3-butanamido-N-[(4-phenyloxan-4-yl)methyl]benzamide

• ChemBase编号: 741307
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(NCC1(c2ccccc2)CCOCC1)c1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-2-7-21(26)25-20-11-6-8-18(16-20)22(27)24-17-23(12-14-28-15-13-23)19-9-4-3-5-10-19/h3-6,8-11,16H,2,7,12-15,17H2,1H3,(H,24,27)(H,25,26)
• InChIKey: QOVGKOWEJIXWOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butanamido-N-[(4-phenyloxan-4-yl)methyl]benzamide
• IUPAC传统名: 3-butanamido-N-[(4-phenyloxan-4-yl)methyl]benzamide
• 别名: 3-(butyrylamino)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.771866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3639686
• LogD (pH = 7.4): 3.3639686
• Log P: 3.3639686
• 摩尔折射率: 111.9106 cm^3
• 极化性: 42.32644 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 3.04
• LOG S: -4.57
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7