N-[4-methyl-3-({[(3-methyloxetan-3-yl)methyl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 573895
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C(=O)(Nc1cc(NC(=O)CC)ccc1C)NCC1(COC1)C
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)NC(=O)NCC1(C)COC1)C
• InChI: InChI=1S/C16H23N3O3/c1-4-14(20)18-12-6-5-11(2)13(7-12)19-15(21)17-8-16(3)9-22-10-16/h5-7H,4,8-10H2,1-3H3,(H,18,20)(H2,17,19,21)
• InChIKey: FOSBIYFNAGJBMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-3-({[(3-methyloxetan-3-yl)methyl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-[4-methyl-3-({[(3-methyloxetan-3-yl)methyl]carbamoyl}amino)phenyl]propanamide
• 别名: N-{4-methyl-3-[({[(3-methyloxetan-3-yl)methyl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.390903
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7752196
• LogD (pH = 7.4): 1.7752192
• Log P: 1.7752196
• 摩尔折射率: 87.2071 cm^3
• 极化性: 32.17823 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.62
• LOG S: -2.81
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5