(2Z)-2-[(1,2-dimethyl-1H-indol-3-yl)methylidene]-3-(propan-2-ylidene)butanedioic acid

• ChemBase编号: 188245
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: c1(c(n(c2c1cccc2)C)C)/C=C(/C(=C(C)C)C(=O)O)\C(=O)O
• Canonical SMILES: OC(=O)/C(=C\c1c(C)n(c2c1cccc2)C)/C(=C(C)C)C(=O)O
• InChI: InChI=1S/C18H19NO4/c1-10(2)16(18(22)23)14(17(20)21)9-13-11(3)19(4)15-8-6-5-7-12(13)15/h5-9H,1-4H3,(H,20,21)(H,22,23)/b14-9-
• InChIKey: VSMPPDXWCNECNZ-ZROIWOOFSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(1,2-dimethyl-1H-indol-3-yl)methylidene]-3-(propan-2-ylidene)butanedioic acid
• IUPAC传统名: (2Z)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-(propan-2-ylidene)butanedioic acid

登记号

• PubChem SID: 164244155
• PubChem CID: 933779

理论计算性质

• Acid pKa: 3.7508452
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.69043726
• LogD (pH = 7.4): -2.649469
• Log P: 3.2592669
• 摩尔折射率: 89.1497 cm^3
• 极化性: 34.392525 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds