N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxolane-2-carboxamide

• ChemBase编号: 639330
• 分子式: C16H19ClN2O2
• 平均质量: 306.78726
• 单一同位素质量: 306.11350554
• SMILES: [nH]1c(c(c2c1ccc(c2)Cl)CCNC(=O)C1OCCC1)C
• Canonical SMILES: O=C(C1CCCO1)NCCc1c(C)[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C16H19ClN2O2/c1-10-12(13-9-11(17)4-5-14(13)19-10)6-7-18-16(20)15-3-2-8-21-15/h4-5,9,15,19H,2-3,6-8H2,1H3,(H,18,20)
• InChIKey: JQVKGPRMSWROTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxolane-2-carboxamide
• 别名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.633113
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5525222
• LogD (pH = 7.4): 2.5525222
• Log P: 2.5525222
• 摩尔折射率: 83.5109 cm^3
• 极化性: 33.21401 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.99
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4