2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 450130
• 分子式: C15H15ClF3NO4
• 平均质量: 365.7321096
• 单一同位素质量: 365.06417031
• SMILES: C(C1CN(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)CCO1)(F)(F)F
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C15H15ClF3NO4/c16-10-7-12-11(22-3-4-23-12)5-9(10)6-14(21)20-1-2-24-13(8-20)15(17,18)19/h5,7,13H,1-4,6,8H2
• InChIKey: YQPKDZGEDZCMHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]ethanone
• 别名: 4-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1649437
• LogD (pH = 7.4): 2.1649437
• Log P: 2.1649437
• 摩尔折射率: 78.9382 cm^3
• 极化性: 30.164106 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.5
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3