N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-3-(2-methylphenyl)propanamide

• ChemBase编号: 573898
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)CCc1c(C)cccc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)CCc1ccccc1C)C
• InChI: InChI=1S/C18H27NO3/c1-15-5-3-4-6-16(15)7-8-17(21)19(2)13-18(14-20)9-11-22-12-10-18/h3-6,20H,7-14H2,1-2H3
• InChIKey: OFXQPRAEPIQYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-3-(2-methylphenyl)propanamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-3-(2-methylphenyl)propanamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-3-(2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.062606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.72841
• LogD (pH = 7.4): 1.7284102
• Log P: 1.7284102
• 摩尔折射率: 88.0897 cm^3
• 极化性: 34.13894 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.74
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6