4-{[(2,2-dimethyloxan-4-yl)(methyl)amino]methyl}-N-[4-(hydroxymethyl)phenyl]benzamide

• ChemBase编号: 791213
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C(=O)(Nc1ccc(cc1)CO)c1ccc(CN(C2CC(OCC2)(C)C)C)cc1
• Canonical SMILES: OCc1ccc(cc1)NC(=O)c1ccc(cc1)CN(C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C23H30N2O3/c1-23(2)14-21(12-13-28-23)25(3)15-17-4-8-19(9-5-17)22(27)24-20-10-6-18(16-26)7-11-20/h4-11,21,26H,12-16H2,1-3H3,(H,24,27)
• InChIKey: BFLJSJAZNREKBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2,2-dimethyloxan-4-yl)(methyl)amino]methyl}-N-[4-(hydroxymethyl)phenyl]benzamide
• IUPAC传统名: 4-{[(2,2-dimethyloxan-4-yl)(methyl)amino]methyl}-N-[4-(hydroxymethyl)phenyl]benzamide
• 别名: 4-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(methyl)amino]methyl}-N-[4-(hydroxymethyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.0224285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44198123
• LogD (pH = 7.4): 0.95827883
• Log P: 2.8975153
• 摩尔折射率: 114.4826 cm^3
• 极化性: 43.45382 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.8
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6