2-{4-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]morpholin-3-yl}-N-methylacetamide

• ChemBase编号: 467209
• 分子式: C17H21ClN2O5
• 平均质量: 368.81204
• 单一同位素质量: 368.11389946
• SMILES: N1(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)C(CC(=O)NC)COCC1
• Canonical SMILES: CNC(=O)CC1COCCN1C(=O)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C17H21ClN2O5/c1-19-16(21)8-12-10-23-3-2-20(12)17(22)7-11-6-14-15(9-13(11)18)25-5-4-24-14/h6,9,12H,2-5,7-8,10H2,1H3,(H,19,21)
• InChIKey: GXMVJYMZQAVZDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]morpholin-3-yl}-N-methylacetamide
• IUPAC传统名: 2-{4-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]morpholin-3-yl}-N-methylacetamide
• 别名: 2-{4-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-morpholinyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.6019945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3415769
• LogD (pH = 7.4): 0.3415769
• Log P: 0.34157693
• 摩尔折射率: 90.991 cm^3
• 极化性: 35.58388 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.66
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4