2-(3-hydroxyphenyl)-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 553113
• 分子式: C23H23NO4
• 平均质量: 377.43302
• 单一同位素质量: 377.16270822
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C23H23NO4/c1-27-21-8-7-17-13-19(6-5-18(17)14-21)22-15-24(9-10-28-22)23(26)12-16-3-2-4-20(25)11-16/h2-8,11,13-14,22,25H,9-10,12,15H2,1H3
• InChIKey: PMUOEOGCNJMQQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxyphenyl)-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]ethanone
• 别名: 3-{2-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.438061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3453338
• LogD (pH = 7.4): 3.3414464
• Log P: 3.3453836
• 摩尔折射率: 107.2328 cm^3
• 极化性: 42.76663 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.66
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4