2-[4-(1H-indol-5-ylmethyl)morpholin-3-yl]-N-[(3-methylphenyl)methyl]acetamide

• ChemBase编号: 587456
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(CC(=O)NCc2cc(ccc2)C)COCC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(CC1COCCN1Cc1ccc2c(c1)cc[nH]2)NCc1cccc(c1)C
• InChI: InChI=1S/C23H27N3O2/c1-17-3-2-4-18(11-17)14-25-23(27)13-21-16-28-10-9-26(21)15-19-5-6-22-20(12-19)7-8-24-22/h2-8,11-12,21,24H,9-10,13-16H2,1H3,(H,25,27)
• InChIKey: OGWPHOSLIXFERE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-indol-5-ylmethyl)morpholin-3-yl]-N-[(3-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-[4-(1H-indol-5-ylmethyl)morpholin-3-yl]-N-[(3-methylphenyl)methyl]acetamide
• 别名: 2-[4-(1H-indol-5-ylmethyl)-3-morpholinyl]-N-(3-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.674933
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3874657
• LogD (pH = 7.4): 2.9523654
• Log P: 3.2242951
• 摩尔折射率: 111.5886 cm^3
• 极化性: 44.34969 Å^3
• 极化表面积: 57.36 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: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.94
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6