N-(2-methoxyethyl)-4-methyl-3-[(phenylcarbamoyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 858283
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)Nc1ccccc1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)Nc1ccccc1
• InChI: InChI=1S/C21H25N3O4/c1-24-17(13-20(25)23-16-6-4-3-5-7-16)14-28-19-9-8-15(12-18(19)24)21(26)22-10-11-27-2/h3-9,12,17H,10-11,13-14H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: JCGGAHDNJCVXDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-methyl-3-[(phenylcarbamoyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4-methyl-3-[(phenylcarbamoyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-anilino-2-oxoethyl)-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.084059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9884976
• LogD (pH = 7.4): 1.9884992
• Log P: 1.9884993
• 摩尔折射率: 108.7309 cm^3
• 极化性: 40.478764 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.86
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7