N-(2,3-dihydro-1H-inden-2-yl)-4-[(4-methoxy-3-methylphenyl)methyl]morpholine-2-carboxamide

• ChemBase编号: 480294
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)OC)C)CCO1)NC1Cc2c(C1)cccc2
• Canonical SMILES: COc1ccc(cc1C)CN1CCOC(C1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O3/c1-16-11-17(7-8-21(16)27-2)14-25-9-10-28-22(15-25)23(26)24-20-12-18-5-3-4-6-19(18)13-20/h3-8,11,20,22H,9-10,12-15H2,1-2H3,(H,24,26)
• InChIKey: RSMXMVRAZLTXRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-4-[(4-methoxy-3-methylphenyl)methyl]morpholine-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-4-[(4-methoxy-3-methylphenyl)methyl]morpholine-2-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-4-(4-methoxy-3-methylbenzyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.003569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0758388
• LogD (pH = 7.4): 3.1973667
• Log P: 3.2713552
• 摩尔折射率: 110.0758 cm^3
• 极化性: 42.74365 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.27
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5