N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(naphthalen-2-yloxy)propanamide

• ChemBase编号: 696440
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)C(Oc1cc2c(cc1)cccc2)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)C(Oc1ccc2c(c1)cccc2)C)C
• InChI: InChI=1S/C21H27NO4/c1-16(26-19-8-7-17-5-3-4-6-18(17)13-19)20(24)22(2)14-21(15-23)9-11-25-12-10-21/h3-8,13,16,23H,9-12,14-15H2,1-2H3
• InChIKey: WGEOCIBTDQBVDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.011225
• LogD (pH = 7.4): 2.011225
• Log P: 2.011225
• 摩尔折射率: 100.6318 cm^3
• 极化性: 40.5547 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 1.79
• LOG S: -3.33
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6