5-{2-[6-(dimethylcarbamoyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamido}pentanoic acid

• ChemBase编号: 412684
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCCCC(=O)O)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCCCCC(=O)O)C
• InChI: InChI=1S/C19H27N3O5/c1-21(2)19(26)13-7-8-16-15(10-13)22(3)14(12-27-16)11-17(23)20-9-5-4-6-18(24)25/h7-8,10,14H,4-6,9,11-12H2,1-3H3,(H,20,23)(H,24,25)
• InChIKey: AOQVTENNTBBERU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[6-(dimethylcarbamoyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamido}pentanoic acid
• IUPAC传统名: 5-{2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamido}pentanoic acid
• 别名: 5-[({6-[(dimethylamino)carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl}acetyl)amino]pentanoic acid

理论计算性质

JChem

• Acid pKa: 4.311653
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.52390933
• LogD (pH = 7.4): -2.2647245
• Log P: 0.68980837
• 摩尔折射率: 101.1657 cm^3
• 极化性: 38.144005 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.85
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 8