5-[({[4-(dimethylamino)oxan-4-yl]methyl}carbamoyl)amino]-2-methoxybenzamide

• ChemBase编号: 710508
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(C(=O)N)c(ccc(NC(=O)NCC2(N(C)C)CCOCC2)c1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N)NC(=O)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C17H26N4O4/c1-21(2)17(6-8-25-9-7-17)11-19-16(23)20-12-4-5-14(24-3)13(10-12)15(18)22/h4-5,10H,6-9,11H2,1-3H3,(H2,18,22)(H2,19,20,23)
• InChIKey: GWADREWFUVTOMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[4-(dimethylamino)oxan-4-yl]methyl}carbamoyl)amino]-2-methoxybenzamide
• IUPAC传统名: 5-[({[4-(dimethylamino)oxan-4-yl]methyl}carbamoyl)amino]-2-methoxybenzamide
• 别名: 5-{[({[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}amino)carbonyl]amino}-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.221986
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.552307
• LogD (pH = 7.4): -2.01063
• Log P: -0.30234492
• 摩尔折射率: 96.4202 cm^3
• 极化性: 36.12255 Å^3
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.13
• LOG S: -3.18
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 6