N-[2-(oxolan-2-ylmethoxy)phenyl]-3-(pyridin-2-yl)azetidine-1-carboxamide

• ChemBase编号: 578831
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)Nc2c(OCC3OCCC3)cccc2)CC(C1)c1ncccc1
• Canonical SMILES: O=C(N1CC(C1)c1ccccn1)Nc1ccccc1OCC1CCCO1
• InChI: InChI=1S/C20H23N3O3/c24-20(23-12-15(13-23)17-7-3-4-10-21-17)22-18-8-1-2-9-19(18)26-14-16-6-5-11-25-16/h1-4,7-10,15-16H,5-6,11-14H2,(H,22,24)
• InChIKey: PQNPLMDLAMADFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(oxolan-2-ylmethoxy)phenyl]-3-(pyridin-2-yl)azetidine-1-carboxamide
• IUPAC传统名: N-[2-(oxolan-2-ylmethoxy)phenyl]-3-(pyridin-2-yl)azetidine-1-carboxamide
• 别名: 3-pyridin-2-yl-N-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.868296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1587868
• LogD (pH = 7.4): 2.1913118
• Log P: 2.1917582
• 摩尔折射率: 98.8298 cm^3
• 极化性: 37.845478 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 0.67
• LOG S: -1.05
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5