4-methyl-N-{2-methyl-5-[3-(1,2-oxazinan-2-yl)propanamido]phenyl}benzamide

• ChemBase编号: 487229
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(Nc1cc(NC(=O)CCN2OCCCC2)ccc1C)c1ccc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)c1ccc(cc1)C)C)CCN1CCCCO1
• InChI: InChI=1S/C22H27N3O3/c1-16-5-8-18(9-6-16)22(27)24-20-15-19(10-7-17(20)2)23-21(26)11-13-25-12-3-4-14-28-25/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: OIDCPOUFXFDARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-methyl-5-[3-(1,2-oxazinan-2-yl)propanamido]phenyl}benzamide
• IUPAC传统名: 4-methyl-N-{2-methyl-5-[3-(1,2-oxazinan-2-yl)propanamido]phenyl}benzamide
• 别名: 4-methyl-N-(2-methyl-5-{[3-(1,2-oxazinan-2-yl)propanoyl]amino}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.898351
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4764874
• LogD (pH = 7.4): 3.47705
• Log P: 3.4770575
• 摩尔折射率: 113.1585 cm^3
• 极化性: 42.040962 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.54
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6