N-(2,3-dihydro-1H-inden-4-yl)-4-(1,3-dihydroxypropan-2-yl)morpholine-2-carboxamide

• ChemBase编号: 573795
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C(=O)(C1CN(C(CO)CO)CCO1)Nc1c2c(CCC2)ccc1
• Canonical SMILES: OCC(N1CCOC(C1)C(=O)Nc1cccc2c1CCC2)CO
• InChI: InChI=1S/C17H24N2O4/c20-10-13(11-21)19-7-8-23-16(9-19)17(22)18-15-6-2-4-12-3-1-5-14(12)15/h2,4,6,13,16,20-21H,1,3,5,7-11H2,(H,18,22)
• InChIKey: LPBNQZQEIKCHGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-4-yl)-4-(1,3-dihydroxypropan-2-yl)morpholine-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-4-yl)-4-(1,3-dihydroxypropan-2-yl)morpholine-2-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-4-[2-hydroxy-1-(hydroxymethyl)ethyl]-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.862073
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.31344652
• LogD (pH = 7.4): 0.7242816
• Log P: 0.7831591
• 摩尔折射率: 88.3058 cm^3
• 极化性: 33.651188 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.54
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5