4-(5-methoxyfuran-2-carbonyl)-2-(naphthalen-1-ylmethyl)morpholine

• ChemBase编号: 732442
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: c1(C(=O)N2CC(Cc3c4c(ccc3)cccc4)OCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H21NO4/c1-24-20-10-9-19(26-20)21(23)22-11-12-25-17(14-22)13-16-7-4-6-15-5-2-3-8-18(15)16/h2-10,17H,11-14H2,1H3
• InChIKey: AUDFWLJJMIMOJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methoxyfuran-2-carbonyl)-2-(naphthalen-1-ylmethyl)morpholine
• IUPAC传统名: 4-(5-methoxyfuran-2-carbonyl)-2-(naphthalen-1-ylmethyl)morpholine
• 别名: 4-(5-methoxy-2-furoyl)-2-(1-naphthylmethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1069822
• LogD (pH = 7.4): 3.1069822
• Log P: 3.1069822
• 摩尔折射率: 97.5997 cm^3
• 极化性: 38.81596 Å^3
• 极化表面积: 51.91 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: 0
• Log P: 3.43
• LOG S: -4.47
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 3