N-(2,2-dimethyloxan-4-yl)-3-[1-(2-methoxyethyl)-1H-indol-3-yl]propanamide

• ChemBase编号: 226708
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: n1(cc(c2c1cccc2)CCC(=O)NC1CC(OCC1)(C)C)CCOC
• Canonical SMILES: COCCn1cc(c2c1cccc2)CCC(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C21H30N2O3/c1-21(2)14-17(10-12-26-21)22-20(24)9-8-16-15-23(11-13-25-3)19-7-5-4-6-18(16)19/h4-7,15,17H,8-14H2,1-3H3,(H,22,24)
• InChIKey: LYCVBAQYRCUESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-3-[1-(2-methoxyethyl)-1H-indol-3-yl]propanamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-3-[1-(2-methoxyethyl)indol-3-yl]propanamide

登记号

• PubChem SID: 164282618
• PubChem CID: 71753862

理论计算性质

• Acid pKa: 15.81651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4060953
• LogD (pH = 7.4): 2.4060965
• Log P: 2.4060965
• 摩尔折射率: 103.2447 cm^3
• 极化性: 41.256996 Å^3
• 极化表面积: 52.49 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: Derivatives & analogs of Natural Compounds