5-methoxy-N-(oxan-4-ylmethyl)-1-(propan-2-yl)-1H-indole-3-carboxamide

• ChemBase编号: 226878
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(c2c(n(c1)C(C)C)ccc(c2)OC)C(=O)NCC1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)c(cn2C(C)C)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C19H26N2O3/c1-13(2)21-12-17(16-10-15(23-3)4-5-18(16)21)19(22)20-11-14-6-8-24-9-7-14/h4-5,10,12-14H,6-9,11H2,1-3H3,(H,20,22)
• InChIKey: UONJJSUKTYXABC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-(oxan-4-ylmethyl)-1-(propan-2-yl)-1H-indole-3-carboxamide
• IUPAC传统名: 1-isopropyl-5-methoxy-N-(oxan-4-ylmethyl)indole-3-carboxamide

登记号

• PubChem SID: 164282788
• PubChem CID: 71754026

理论计算性质

• Acid pKa: 15.329089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4074981
• LogD (pH = 7.4): 2.4074988
• Log P: 2.4074988
• 摩尔折射率: 94.9404 cm^3
• 极化性: 37.342415 Å^3
• 极化表面积: 52.49 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