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

• ChemBase编号: 490169
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CCN2OCCC2)CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc2c1cccc2)CCN1CCCO1
• InChI: InChI=1S/C21H26N2O3/c24-21(9-11-23-10-4-13-26-23)22-12-14-25-19(16-22)15-18-7-3-6-17-5-1-2-8-20(17)18/h1-3,5-8,19H,4,9-16H2
• InChIKey: QPKUFXCETDRNOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 4-[3-(2-isoxazolidinyl)propanoyl]-2-(1-naphthylmethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8907868
• LogD (pH = 7.4): 1.8909504
• Log P: 1.8909526
• 摩尔折射率: 100.7988 cm^3
• 极化性: 40.757954 Å^3
• 极化表面积: 42.01 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: 3.34
• LOG S: -1.93
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5