3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase编号: 654312
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: N1(C(=O)C2NC(=O)c3c(C2)cccc3)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C21H22N2O3/c1-13-6-5-7-14(2)19(13)26-16-11-23(12-16)21(25)18-10-15-8-3-4-9-17(15)20(24)22-18/h3-9,16,18H,10-12H2,1-2H3,(H,22,24)
• InChIKey: CHIVAYXUWPFKEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC传统名: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-3,4-dihydro-2H-isoquinolin-1-one
• 别名: 3-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-3,4-dihydro-1(2H)-isoquinolinone

理论计算性质

JChem

• Acid pKa: 14.792655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9769342
• LogD (pH = 7.4): 2.9769342
• Log P: 2.9769342
• 摩尔折射率: 99.124 cm^3
• 极化性: 37.761368 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.23
• LOG S: -3.66
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3