1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(3-methoxyphenyl)azetidine

• ChemBase编号: 744894
• 分子式: C21H25NO2
• 平均质量: 323.4287
• 单一同位素质量: 323.18852905
• SMILES: N1(C(CC1)c1cc(OC)ccc1)Cc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C21H25NO2/c1-23-19-8-4-7-17(12-19)20-9-10-22(20)14-18-11-15-5-3-6-16(15)13-21(18)24-2/h4,7-8,11-13,20H,3,5-6,9-10,14H2,1-2H3
• InChIKey: CSRRHXKITRHTGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(3-methoxyphenyl)azetidine
• IUPAC传统名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(3-methoxyphenyl)azetidine
• 别名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(3-methoxyphenyl)azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2350743
• LogD (pH = 7.4): 3.8938065
• Log P: 4.2796607
• 摩尔折射率: 97.5875 cm^3
• 极化性: 37.77461 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.86
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5