2-(3-methoxyphenyl)-1-[(4-methyloxan-4-yl)methyl]azetidine

• ChemBase编号: 563823
• 分子式: C17H25NO2
• 平均质量: 275.3859
• 单一同位素质量: 275.18852905
• SMILES: N1(C(CC1)c1cc(OC)ccc1)CC1(CCOCC1)C
• Canonical SMILES: COc1cccc(c1)C1CCN1CC1(C)CCOCC1
• InChI: InChI=1S/C17H25NO2/c1-17(7-10-20-11-8-17)13-18-9-6-16(18)14-4-3-5-15(12-14)19-2/h3-5,12,16H,6-11,13H2,1-2H3
• InChIKey: ONRRNWIBNICINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-1-[(4-methyloxan-4-yl)methyl]azetidine
• IUPAC传统名: 2-(3-methoxyphenyl)-1-[(4-methyloxan-4-yl)methyl]azetidine
• 别名: 2-(3-methoxyphenyl)-1-[(4-methyltetrahydro-2H-pyran-4-yl)methyl]azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6628812
• LogD (pH = 7.4): 0.95894647
• Log P: 2.5049608
• 摩尔折射率: 81.3221 cm^3
• 极化性: 32.02523 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.25
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4