N-{2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-2-yl]ethyl}-2-hydroxyacetamide

• ChemBase编号: 377542
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CC(OCC1)CCNC(=O)CO
• Canonical SMILES: OCC(=O)NCCC1OCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H24N2O5/c20-12-17(21)18-4-3-14-11-19(5-6-22-14)10-13-1-2-15-16(9-13)24-8-7-23-15/h1-2,9,14,20H,3-8,10-12H2,(H,18,21)
• InChIKey: CLLQWTAJYHYPKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-2-yl]ethyl}-2-hydroxyacetamide
• IUPAC传统名: N-{2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-2-yl]ethyl}-2-hydroxyacetamide
• 别名: N-{2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-2-yl]ethyl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.618638
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.417738
• LogD (pH = 7.4): -0.50785995
• Log P: -0.46638379
• 摩尔折射率: 88.264 cm^3
• 极化性: 34.571056 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.68
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 6