3-hydroxy-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]propan-1-one

• ChemBase编号: 422232
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: N1(C(=O)CCO)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: OCCC(=O)N1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C18H21NO4/c1-22-16-5-4-13-10-15(3-2-14(13)11-16)17-12-19(7-9-23-17)18(21)6-8-20/h2-5,10-11,17,20H,6-9,12H2,1H3
• InChIKey: PZGDWKLUTXUYKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 3-hydroxy-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]propan-1-one
• 别名: 3-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.771115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2343737
• LogD (pH = 7.4): 1.2343737
• Log P: 1.2343737
• 摩尔折射率: 86.9316 cm^3
• 极化性: 35.019363 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: 2.25
• LOG S: -3.42
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4