1-ethyl-5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1H-indole

• ChemBase编号: 656452
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: N1(C(=O)c2cc3c(n(cc3)CC)cc2)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1ccc2c(c1)ccn2CC
• InChI: InChI=1S/C21H22N2O2/c1-3-22-11-9-16-13-17(7-8-19(16)22)21(24)23-12-10-20(23)15-5-4-6-18(14-15)25-2/h4-9,11,13-14,20H,3,10,12H2,1-2H3
• InChIKey: BKXLFCMOQYNUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1H-indole
• IUPAC传统名: 1-ethyl-5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]indole
• 别名: 1-ethyl-5-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.465488
• LogD (pH = 7.4): 3.465488
• Log P: 3.465488
• 摩尔折射率: 99.304 cm^3
• 极化性: 38.89558 Å^3
• 极化表面积: 34.47 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: 0
• Log P: 2.74
• LOG S: -3.98
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4