2-chloro-N-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}methyl)acetamide

• ChemBase编号: 202853
• 分子式: C15H18ClN3O3
• 平均质量: 323.77472
• 单一同位素质量: 323.10366913
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)CNC(=O)CCl
• Canonical SMILES: COc1cc2c(CCNC(=O)CNC(=O)CCl)c[nH]c2cc1
• InChI: InChI=1S/C15H18ClN3O3/c1-22-11-2-3-13-12(6-11)10(8-18-13)4-5-17-15(21)9-19-14(20)7-16/h2-3,6,8,18H,4-5,7,9H2,1H3,(H,17,21)(H,19,20)
• InChIKey: CIPWISZBSINZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}methyl)acetamide
• IUPAC传统名: 2-chloro-N-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}methyl)acetamide

登记号

• PubChem SID: 164258763
• PubChem CID: 1764893

理论计算性质

• Acid pKa: 10.441409
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.57966894
• LogD (pH = 7.4): 0.57932377
• Log P: 0.57967335
• 摩尔折射率: 83.8366 cm^3
• 极化性: 33.34896 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds