2-(3,4-dichlorophenyl)-4-(2,3-dihydro-1-benzofuran-7-carbonyl)morpholine

• ChemBase编号: 545878
• 分子式: C19H17Cl2NO3
• 平均质量: 378.24918
• 单一同位素质量: 377.05854877
• SMILES: C(=O)(c1c2OCCc2ccc1)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(c1cccc2c1OCC2)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C19H17Cl2NO3/c20-15-5-4-13(10-16(15)21)17-11-22(7-9-24-17)19(23)14-3-1-2-12-6-8-25-18(12)14/h1-5,10,17H,6-9,11H2
• InChIKey: CAMLGQQPMXXQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-(2,3-dihydro-1-benzofuran-7-carbonyl)morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-(2,3-dihydro-1-benzofuran-7-carbonyl)morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9272845
• LogD (pH = 7.4): 3.9272845
• Log P: 3.9272845
• 摩尔折射率: 97.6695 cm^3
• 极化性: 37.447342 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.78
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2