N-(2-{4-[(1-methyl-1H-indol-2-yl)methyl]morpholin-2-yl}ethyl)acetamide

• ChemBase编号: 350063
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CC(OCC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1OCCN(C1)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C18H25N3O2/c1-14(22)19-8-7-17-13-21(9-10-23-17)12-16-11-15-5-3-4-6-18(15)20(16)2/h3-6,11,17H,7-10,12-13H2,1-2H3,(H,19,22)
• InChIKey: ZQUGZJVASLSXHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(1-methyl-1H-indol-2-yl)methyl]morpholin-2-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{4-[(1-methylindol-2-yl)methyl]morpholin-2-yl}ethyl)acetamide
• 别名: N-(2-{4-[(1-methyl-1H-indol-2-yl)methyl]morpholin-2-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.022377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33753833
• LogD (pH = 7.4): 0.9598269
• Log P: 1.0801709
• 摩尔折射率: 91.4651 cm^3
• 极化性: 36.57171 Å^3
• 极化表面积: 46.5 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: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.06
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5