4-({[3-(1H-1,2,3-benzotriazol-1-yl)propyl]carbamoyl}amino)-N-ethyl-3-methylbenzamide

• ChemBase编号: 702392
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1nc2c(n1CCCNC(=O)Nc1c(cc(C(=O)NCC)cc1)C)cccc2
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)C)NC(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H24N6O2/c1-3-21-19(27)15-9-10-16(14(2)13-15)23-20(28)22-11-6-12-26-18-8-5-4-7-17(18)24-25-26/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H,21,27)(H2,22,23,28)
• InChIKey: KDRYXCXKMOWBIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[3-(1H-1,2,3-benzotriazol-1-yl)propyl]carbamoyl}amino)-N-ethyl-3-methylbenzamide
• IUPAC传统名: 4-({[3-(1,2,3-benzotriazol-1-yl)propyl]carbamoyl}amino)-N-ethyl-3-methylbenzamide
• 别名: 4-[({[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}carbonyl)amino]-N-ethyl-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.102841
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.359021
• LogD (pH = 7.4): 2.3590245
• Log P: 2.3590255
• 摩尔折射率: 120.4298 cm^3
• 极化性: 41.33941 Å^3
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.66
• LOG S: -4.25
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 7