1-[3-(3-methoxyphenoxy)azetidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 448308
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2O3/c1-25-18-7-4-8-19(11-18)26-20-13-23(14-20)21(24)15-22-10-9-16-5-2-3-6-17(16)12-22/h2-8,11,20H,9-10,12-15H2,1H3
• InChIKey: FZGOWNQUNBASAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenoxy)azetidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]ethanone
• 别名: 2-{2-[3-(3-methoxyphenoxy)-1-azetidinyl]-2-oxoethyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8268468
• LogD (pH = 7.4): 2.2657993
• Log P: 2.4475443
• 摩尔折射率: 100.3271 cm^3
• 极化性: 39.044666 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.29
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5