2-{2-[6-(dimethylcarbamoyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamido}acetic acid

• ChemBase编号: 750928
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCC(=O)O)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCC(=O)O)C
• InChI: InChI=1S/C16H21N3O5/c1-18(2)16(23)10-4-5-13-12(6-10)19(3)11(9-24-13)7-14(20)17-8-15(21)22/h4-6,11H,7-9H2,1-3H3,(H,17,20)(H,21,22)
• InChIKey: IDUAFWCJHILXJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[6-(dimethylcarbamoyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamido}acetic acid
• IUPAC传统名: {2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamido}acetic acid
• 别名: [({6-[(dimethylamino)carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl}acetyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.4426496
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3277977
• LogD (pH = 7.4): -3.672344
• Log P: -0.28043422
• 摩尔折射率: 87.1103 cm^3
• 极化性: 32.660393 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: -1.17
• LOG S: -1.96
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5