3-{[ethyl(oxan-4-ylmethyl)carbamoyl]amino}-2-methyl-N-(2-methylpropyl)benzamide

• ChemBase编号: 374472
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(Nc1c(c(C(=O)NCC(C)C)ccc1)C)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1C)C(=O)NCC(C)C)CC1CCOCC1
• InChI: InChI=1S/C21H33N3O3/c1-5-24(14-17-9-11-27-12-10-17)21(26)23-19-8-6-7-18(16(19)4)20(25)22-13-15(2)3/h6-8,15,17H,5,9-14H2,1-4H3,(H,22,25)(H,23,26)
• InChIKey: KRTLAQBDIPUPIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl(oxan-4-ylmethyl)carbamoyl]amino}-2-methyl-N-(2-methylpropyl)benzamide
• IUPAC传统名: 3-{[ethyl(oxan-4-ylmethyl)carbamoyl]amino}-2-methyl-N-(2-methylpropyl)benzamide
• 别名: 3-({[ethyl(tetrahydro-2H-pyran-4-ylmethyl)amino]carbonyl}amino)-N-isobutyl-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.271388
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.935398
• LogD (pH = 7.4): 2.9353979
• Log P: 2.9353986
• 摩尔折射率: 110.1937 cm^3
• 极化性: 41.164833 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.34
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7