3-({[(9-ethyl-9H-carbazol-3-yl)methyl]amino}methyl)-5-methanesulfonamido-N-(propan-2-yl)benzamide

• ChemBase编号: 617646
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: n1(c2c(c3c1cccc3)cc(cc2)CNCc1cc(C(=O)NC(C)C)cc(NS(=O)(=O)C)c1)CC
• Canonical SMILES: CCn1c2ccccc2c2c1ccc(c2)CNCc1cc(cc(c1)C(=O)NC(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C27H32N4O3S/c1-5-31-25-9-7-6-8-23(25)24-14-19(10-11-26(24)31)16-28-17-20-12-21(27(32)29-18(2)3)15-22(13-20)30-35(4,33)34/h6-15,18,28,30H,5,16-17H2,1-4H3,(H,29,32)
• InChIKey: QKJFVOWKMCJDKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(9-ethyl-9H-carbazol-3-yl)methyl]amino}methyl)-5-methanesulfonamido-N-(propan-2-yl)benzamide
• IUPAC传统名: 3-({[(9-ethylcarbazol-3-yl)methyl]amino}methyl)-N-isopropyl-5-methanesulfonamidobenzamide
• 别名: 3-({[(9-ethyl-9H-carbazol-3-yl)methyl]amino}methyl)-N-isopropyl-5-[(methylsulfonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 9.092766
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5674818
• LogD (pH = 7.4): 2.2812023
• Log P: 2.8410537
• 摩尔折射率: 140.8038 cm^3
• 极化性: 56.956856 Å^3
• 极化表面积: 92.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.62
• LOG S: -5.94
• 极化表面积: 92.23 Å^2
• 可自由旋转的化学键: 6