3-methoxy-1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]propan-1-one

• ChemBase编号: 654036
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: N1(C(=O)CCOC)CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: COCCC(=O)N1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H23NO3/c1-22-11-9-19(21)20-10-12-23-17(14-20)13-16-7-4-6-15-5-2-3-8-18(15)16/h2-8,17H,9-14H2,1H3
• InChIKey: FAGMDLGRQVRXMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 3-methoxy-1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]propan-1-one
• 别名: 4-(3-methoxypropanoyl)-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): 2.3238325
• LogD (pH = 7.4): 2.3238328
• Log P: 2.3238328
• 摩尔折射率: 89.9746 cm^3
• 极化性: 36.279373 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -2.68
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4