N-ethyl-2-[4-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)piperazin-1-yl]acetamide

• ChemBase编号: 508592
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C20H28N4O3/c1-5-21-18(25)13-23-8-10-24(11-9-23)20(26)19-14(2)22(3)17-7-6-15(27-4)12-16(17)19/h6-7,12H,5,8-11,13H2,1-4H3,(H,21,25)
• InChIKey: BYYJAVLJWPPQLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-ethyl-2-[4-(5-methoxy-1,2-dimethylindole-3-carbonyl)piperazin-1-yl]acetamide
• 别名: N-ethyl-2-{4-[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.348912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33146593
• LogD (pH = 7.4): 0.72593284
• Log P: 0.73421067
• 摩尔折射率: 106.1281 cm^3
• 极化性: 41.147163 Å^3
• 极化表面积: 66.81 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: 1.3
• LOG S: -3.03
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5