1-[1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)azetidin-3-yl]-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 354102
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1(C2CN(C(=O)C3Cc4c(OC3)c(OC)ccc4)C2)nc(cc1C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H23N3O3/c1-12-7-13(2)22(20-12)16-9-21(10-16)19(23)15-8-14-5-4-6-17(24-3)18(14)25-11-15/h4-7,15-16H,8-11H2,1-3H3
• InChIKey: LKJUSDXGLDUSCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)azetidin-3-yl]-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-[1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)azetidin-3-yl]-3,5-dimethylpyrazole
• 别名: 1-{1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-3-azetidinyl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6074812
• LogD (pH = 7.4): 1.6101425
• Log P: 1.6101764
• 摩尔折射率: 105.0313 cm^3
• 极化性: 36.103592 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.5
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3