N,4-dimethyl-3-{[(3-phenylpropyl)(propan-2-yl)carbamoyl]amino}benzamide

• ChemBase编号: 353049
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1C)N(C(C)C)CCCc1ccccc1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N(C(C)C)CCCc1ccccc1)C
• InChI: InChI=1S/C22H29N3O2/c1-16(2)25(14-8-11-18-9-6-5-7-10-18)22(27)24-20-15-19(21(26)23-4)13-12-17(20)3/h5-7,9-10,12-13,15-16H,8,11,14H2,1-4H3,(H,23,26)(H,24,27)
• InChIKey: WGVHMLHNILFOEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-3-{[(3-phenylpropyl)(propan-2-yl)carbamoyl]amino}benzamide
• IUPAC传统名: 3-{[isopropyl(3-phenylpropyl)carbamoyl]amino}-N,4-dimethylbenzamide
• 别名: 3-({[isopropyl(3-phenylpropyl)amino]carbonyl}amino)-N,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.202906
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.143586
• LogD (pH = 7.4): 4.1435857
• Log P: 4.1435866
• 摩尔折射率: 111.5434 cm^3
• 极化性: 41.58324 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.93
• LOG S: -5.24
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7