N-[3-chloro-4-(propylcarbamoyl)phenyl]-3-(pyridin-2-yl)azetidine-1-carboxamide

• ChemBase编号: 470866
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: N1(C(=O)Nc2cc(c(C(=O)NCCC)cc2)Cl)CC(C1)c1ncccc1
• Canonical SMILES: CCCNC(=O)c1ccc(cc1Cl)NC(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C19H21ClN4O2/c1-2-8-22-18(25)15-7-6-14(10-16(15)20)23-19(26)24-11-13(12-24)17-5-3-4-9-21-17/h3-7,9-10,13H,2,8,11-12H2,1H3,(H,22,25)(H,23,26)
• InChIKey: QJDJOJWOSPIIPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-chloro-4-(propylcarbamoyl)phenyl]-3-(pyridin-2-yl)azetidine-1-carboxamide
• IUPAC传统名: N-[3-chloro-4-(propylcarbamoyl)phenyl]-3-(pyridin-2-yl)azetidine-1-carboxamide
• 别名: N-{3-chloro-4-[(propylamino)carbonyl]phenyl}-3-pyridin-2-ylazetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.5715685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4555604
• LogD (pH = 7.4): 2.4880967
• Log P: 2.4885316
• 摩尔折射率: 102.1644 cm^3
• 极化性: 38.260372 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.68
• LOG S: -2.05
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5