3-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]propanoic acid

• ChemBase编号: 538678
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: N1(CC(c2cc3c(cc(cc3)OC)cc2)OCC1)CCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)CCC(=O)O
• InChI: InChI=1S/C18H21NO4/c1-22-16-5-4-13-10-15(3-2-14(13)11-16)17-12-19(8-9-23-17)7-6-18(20)21/h2-5,10-11,17H,6-9,12H2,1H3,(H,20,21)
• InChIKey: JVRBGDUNFXPFSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]propanoic acid
• IUPAC传统名: 3-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]propanoic acid
• 别名: 3-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.637943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.327287
• LogD (pH = 7.4): -0.52519023
• Log P: -0.33148584
• 摩尔折射率: 87.0428 cm^3
• 极化性: 35.2297 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.79
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5