1,3,7-trimethyl-2-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1H-indole

• ChemBase编号: 848788
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1n(C)c2c(c1C)cccc2C
• InChI: InChI=1S/C22H24N2O2/c1-14-7-5-9-17(11-14)26-18-12-24(13-18)22(25)21-16(3)19-10-6-8-15(2)20(19)23(21)4/h5-11,18H,12-13H2,1-4H3
• InChIKey: VUMJIWKGJZLALP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,7-trimethyl-2-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1H-indole
• IUPAC传统名: 1,3,7-trimethyl-2-[3-(3-methylphenoxy)azetidine-1-carbonyl]indole
• 别名: 1,3,7-trimethyl-2-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.586233
• LogD (pH = 7.4): 4.586233
• Log P: 4.586233
• 摩尔折射率: 104.1675 cm^3
• 极化性: 40.51588 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.34
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3