2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-3-yl]-N-phenylacetamide

• ChemBase编号: 386589
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(CC(=O)Nc2ccccc2)COCC1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(CC1COCCN1Cc1ccc2c(c1)OCCO2)Nc1ccccc1
• InChI: InChI=1S/C21H24N2O4/c24-21(22-17-4-2-1-3-5-17)13-18-15-25-9-8-23(18)14-16-6-7-19-20(12-16)27-11-10-26-19/h1-7,12,18H,8-11,13-15H2,(H,22,24)
• InChIKey: FHKXWGJGLXXYSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-3-yl]-N-phenylacetamide
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-3-yl]-N-phenylacetamide
• 别名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-morpholinyl]-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 14.125506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4147311
• LogD (pH = 7.4): 2.37119
• Log P: 2.4183397
• 摩尔折射率: 103.3641 cm^3
• 极化性: 39.8067 Å^3
• 极化表面积: 60.03 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: 1.96
• LOG S: -3.56
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5