2-(4-chlorophenyl)-4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)morpholine

• ChemBase编号: 753013
• 分子式: C20H20ClNO4
• 平均质量: 373.8301
• 单一同位素质量: 373.10808581
• SMILES: C(=O)(N1CC(c2ccc(cc2)Cl)OCC1)c1cc2c(cc1C)OCCO2
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C20H20ClNO4/c1-13-10-17-18(26-9-8-25-17)11-16(13)20(23)22-6-7-24-19(12-22)14-2-4-15(21)5-3-14/h2-5,10-11,19H,6-9,12H2,1H3
• InChIKey: DXMGAETZOVCBLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)morpholine
• 别名: 2-(4-chlorophenyl)-4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4675765
• LogD (pH = 7.4): 3.4675765
• Log P: 3.4675765
• 摩尔折射率: 99.0905 cm^3
• 极化性: 38.048172 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.28
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2