N-[3-({[(9-ethyl-9H-carbazol-3-yl)methyl]amino}methyl)-5-(4-methylpiperazine-1-carbonyl)phenyl]acetamide

• ChemBase编号: 784316
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: n1(c2c(c3c1cccc3)cc(cc2)CNCc1cc(C(=O)N2CCN(CC2)C)cc(NC(=O)C)c1)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CNCc1cc(NC(=O)C)cc(c1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C30H35N5O2/c1-4-35-28-8-6-5-7-26(28)27-17-22(9-10-29(27)35)19-31-20-23-15-24(18-25(16-23)32-21(2)36)30(37)34-13-11-33(3)12-14-34/h5-10,15-18,31H,4,11-14,19-20H2,1-3H3,(H,32,36)
• InChIKey: RYJBNAWZGSSVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(9-ethyl-9H-carbazol-3-yl)methyl]amino}methyl)-5-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
• IUPAC传统名: N-[3-({[(9-ethylcarbazol-3-yl)methyl]amino}methyl)-5-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
• 别名: N-{3-({[(9-ethyl-9H-carbazol-3-yl)methyl]amino}methyl)-5-[(4-methyl-1-piperazinyl)carbonyl]phenyl}acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.915359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5661138
• LogD (pH = 7.4): 2.401768
• Log P: 3.337014
• 摩尔折射率: 150.763 cm^3
• 极化性: 59.216965 Å^3
• 极化表面积: 69.61 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 3.59
• LOG S: -5.62
• 极化表面积: 69.61 Å^2