2-chloro-N-{2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl}acetamide

• ChemBase编号: 202501
• 分子式: C18H23ClN2O
• 平均质量: 318.84102
• 单一同位素质量: 318.14989105
• SMILES: C1(C(C1CCNC(=O)CCl)(C)C)c1c([nH]c2c1cccc2)C
• Canonical SMILES: ClCC(=O)NCCC1C(C1(C)C)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C18H23ClN2O/c1-11-16(12-6-4-5-7-14(12)21-11)17-13(18(17,2)3)8-9-20-15(22)10-19/h4-7,13,17,21H,8-10H2,1-3H3,(H,20,22)
• InChIKey: FJCXJKCVNRMCRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl}acetamide
• IUPAC传统名: 2-chloro-N-{2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl}acetamide

登记号

• PubChem SID: 164258411
• PubChem CID: 3756627

理论计算性质

• Acid pKa: 13.785357
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.1841364
• LogD (pH = 7.4): 3.1841362
• Log P: 3.1841364
• 摩尔折射率: 90.6393 cm^3
• 极化性: 36.087082 Å^3
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 5
• 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