4-chloro-N,N-diethyl-3-({methyl[(3-methylpyridin-4-yl)methyl]carbamoyl}amino)benzamide

• ChemBase编号: 845600
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: C(=O)(Nc1cc(C(=O)N(CC)CC)ccc1Cl)N(Cc1c(cncc1)C)C
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)N(Cc1ccncc1C)C)Cl)CC
• InChI: InChI=1S/C20H25ClN4O2/c1-5-25(6-2)19(26)15-7-8-17(21)18(11-15)23-20(27)24(4)13-16-9-10-22-12-14(16)3/h7-12H,5-6,13H2,1-4H3,(H,23,27)
• InChIKey: SFNPJZCOEISJSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-diethyl-3-({methyl[(3-methylpyridin-4-yl)methyl]carbamoyl}amino)benzamide
• IUPAC传统名: 4-chloro-N,N-diethyl-3-({methyl[(3-methylpyridin-4-yl)methyl]carbamoyl}amino)benzamide
• 别名: 4-chloro-N,N-diethyl-3-[({methyl[(3-methylpyridin-4-yl)methyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 11.90655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6850612
• LogD (pH = 7.4): 2.955269
• Log P: 2.9606378
• 摩尔折射率: 110.0618 cm^3
• 极化性: 40.738346 Å^3
• 极化表面积: 65.54 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: 2.0
• LOG S: -2.44
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6