2-methyl-3-({methyl[2-(oxan-2-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 483443
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(Nc1c(c(C(=O)N)ccc1)C)N(CCC1OCCCC1)C
• Canonical SMILES: O=C(N(CCC1CCCCO1)C)Nc1cccc(c1C)C(=O)N
• InChI: InChI=1S/C17H25N3O3/c1-12-14(16(18)21)7-5-8-15(12)19-17(22)20(2)10-9-13-6-3-4-11-23-13/h5,7-8,13H,3-4,6,9-11H2,1-2H3,(H2,18,21)(H,19,22)
• InChIKey: RKWWEIYWDBBQOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-({methyl[2-(oxan-2-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-methyl-3-({methyl[2-(oxan-2-yl)ethyl]carbamoyl}amino)benzamide
• 别名: 2-methyl-3-[({methyl[2-(tetrahydro-2H-pyran-2-yl)ethyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.28092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6119413
• LogD (pH = 7.4): 1.6119415
• Log P: 1.6119419
• 摩尔折射率: 91.2318 cm^3
• 极化性: 33.814053 Å^3
• 极化表面积: 84.66 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: 2
• Log P: 1.24
• LOG S: -2.59
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5