1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-(3-methylphenoxy)azetidine

• ChemBase编号: 491643
• 分子式: C21H21NO3
• 平均质量: 335.39634
• 单一同位素质量: 335.15214354
• SMILES: c1(C(=O)N2CC(C2)Oc2cc(ccc2)C)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C21H21NO3/c1-13-5-4-6-16(9-13)24-17-11-22(12-17)21(23)20-15(3)18-8-7-14(2)10-19(18)25-20/h4-10,17H,11-12H2,1-3H3
• InChIKey: QGXBDPNCDUFIRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-(3-methylphenoxy)azetidine
• IUPAC传统名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-(3-methylphenoxy)azetidine
• 别名: 1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-3-(3-methylphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.422919
• LogD (pH = 7.4): 4.422919
• Log P: 4.422919
• 摩尔折射率: 97.0254 cm^3
• 极化性: 37.910755 Å^3
• 极化表面积: 42.68 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.36
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 3