N-(3-chloro-4-propoxyphenyl)-3-(pyridin-3-yl)azetidine-1-carboxamide

• ChemBase编号: 694656
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: N1(C(=O)Nc2cc(c(cc2)OCCC)Cl)CC(C1)c1cnccc1
• Canonical SMILES: CCCOc1ccc(cc1Cl)NC(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C18H20ClN3O2/c1-2-8-24-17-6-5-15(9-16(17)19)21-18(23)22-11-14(12-22)13-4-3-7-20-10-13/h3-7,9-10,14H,2,8,11-12H2,1H3,(H,21,23)
• InChIKey: IOGFIAYAOGQHHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-propoxyphenyl)-3-(pyridin-3-yl)azetidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-propoxyphenyl)-3-(pyridin-3-yl)azetidine-1-carboxamide
• 别名: N-(3-chloro-4-propoxyphenyl)-3-pyridin-3-ylazetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.678414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8497355
• LogD (pH = 7.4): 2.9331522
• Log P: 2.9343565
• 摩尔折射率: 95.1826 cm^3
• 极化性: 36.08999 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -2.84
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5