N-tert-butyl-2-methyl-3-{[methyl(oxan-2-ylmethyl)carbamoyl]amino}benzamide

• ChemBase编号: 634723
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(Nc1c(c(C(=O)NC(C)(C)C)ccc1)C)N(CC1OCCCC1)C
• Canonical SMILES: O=C(N(CC1CCCCO1)C)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C20H31N3O3/c1-14-16(18(24)22-20(2,3)4)10-8-11-17(14)21-19(25)23(5)13-15-9-6-7-12-26-15/h8,10-11,15H,6-7,9,12-13H2,1-5H3,(H,21,25)(H,22,24)
• InChIKey: RUCBCSPWTIMRRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.281808
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8296177
• LogD (pH = 7.4): 2.8296173
• Log P: 2.829618
• 摩尔折射率: 105.0687 cm^3
• 极化性: 39.325893 Å^3
• 极化表面积: 70.67 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: 2.23
• LOG S: -3.74
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5