N-ethyl-N-{1-[3-(2-methyl-1H-indol-1-yl)propanoyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 678548
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1CC(N(C(=O)C)CC)CC1
• Canonical SMILES: CCN(C1CCN(C1)C(=O)CCn1c(C)cc2c1cccc2)C(=O)C
• InChI: InChI=1S/C20H27N3O2/c1-4-22(16(3)24)18-9-11-21(14-18)20(25)10-12-23-15(2)13-17-7-5-6-8-19(17)23/h5-8,13,18H,4,9-12,14H2,1-3H3
• InChIKey: DOPVFXZRLLBFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{1-[3-(2-methyl-1H-indol-1-yl)propanoyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-ethyl-N-{1-[3-(2-methylindol-1-yl)propanoyl]pyrrolidin-3-yl}acetamide
• 别名: N-ethyl-N-{1-[3-(2-methyl-1H-indol-1-yl)propanoyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4011993
• LogD (pH = 7.4): 1.4011995
• Log P: 1.4011995
• 摩尔折射率: 99.196 cm^3
• 极化性: 39.243332 Å^3

Provided by Chembridge

• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.14