2-[4-(hydroxymethyl)phenyl]-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 759956
• 分子式: C24H25NO4
• 平均质量: 391.4596
• 单一同位素质量: 391.17835829
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C24H25NO4/c1-28-22-9-8-19-13-21(7-6-20(19)14-22)23-15-25(10-11-29-23)24(27)12-17-2-4-18(16-26)5-3-17/h2-9,13-14,23,26H,10-12,15-16H2,1H3
• InChIKey: NWXBELBRPVPCSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-[4-(hydroxymethyl)phenyl]-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]ethanone
• 别名: (4-{2-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-2-oxoethyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.881599
• LogD (pH = 7.4): 2.8815992
• Log P: 2.8815992
• 摩尔折射率: 112.0678 cm^3
• 极化性: 44.6208 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.97
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5