1-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 855564
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: N1(C(=O)c2cc3c(N(CCO3)C)cc2)CC(N(CC1)C)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)OCCN2C)N1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C16H21N3O4/c1-17-5-6-19(10-13(17)16(21)22)15(20)11-3-4-12-14(9-11)23-8-7-18(12)2/h3-4,9,13H,5-8,10H2,1-2H3,(H,21,22)
• InChIKey: RCCHYIGTYCLJOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1736008
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1195192
• LogD (pH = 7.4): -2.331779
• Log P: -2.1162605
• 摩尔折射率: 85.7326 cm^3
• 极化性: 32.191322 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -3.96
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 2