N-(2-{4-[(1-ethyl-1H-indol-5-yl)methyl]morpholin-2-yl}ethyl)acetamide

• ChemBase编号: 387685
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1(c2c(cc1)cc(CN1CC(OCC1)CCNC(=O)C)cc2)CC
• Canonical SMILES: CCn1ccc2c1ccc(c2)CN1CCOC(C1)CCNC(=O)C
• InChI: InChI=1S/C19H27N3O2/c1-3-22-9-7-17-12-16(4-5-19(17)22)13-21-10-11-24-18(14-21)6-8-20-15(2)23/h4-5,7,9,12,18H,3,6,8,10-11,13-14H2,1-2H3,(H,20,23)
• InChIKey: FRCFMRVMPKGACT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(1-ethyl-1H-indol-5-yl)methyl]morpholin-2-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{4-[(1-ethylindol-5-yl)methyl]morpholin-2-yl}ethyl)acetamide
• 别名: N-(2-{4-[(1-ethyl-1H-indol-5-yl)methyl]morpholin-2-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.037413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17880894
• LogD (pH = 7.4): 1.3070098
• Log P: 1.5169778
• 摩尔折射率: 96.3362 cm^3
• 极化性: 38.415142 Å^3
• 极化表面积: 46.5 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: 1
• Log P: 1.18
• LOG S: -2.61
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 6