2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxyazepan-4-yl)methyl]acetamide

• ChemBase编号: 688986
• 分子式: C17H23ClN2O4
• 平均质量: 354.82852
• 单一同位素质量: 354.13463491
• SMILES: c1(c(cc2c(c1)OCCO2)Cl)CC(=O)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(Cc1cc2OCCOc2cc1Cl)NCC1(O)CCNCCC1
• InChI: InChI=1S/C17H23ClN2O4/c18-13-10-15-14(23-6-7-24-15)8-12(13)9-16(21)20-11-17(22)2-1-4-19-5-3-17/h8,10,19,22H,1-7,9,11H2,(H,20,21)
• InChIKey: PBUNETGYNDCYLQ-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)-N-[(4-hydroxyazepan-4-yl)methyl]acetamide
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxyazepan-4-yl)methyl]acetamide
• 别名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxy-4-azepanyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.977754
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6672518
• LogD (pH = 7.4): -1.8182862
• Log P: 0.53969234
• 摩尔折射率: 90.8296 cm^3
• 极化性: 35.758923 Å^3
• 极化表面积: 79.82 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: 3
• Log P: 0.77
• LOG S: -2.44
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 4