N-[2-chloro-5-(morpholin-4-yl)phenyl]-3-(pyridin-2-yl)azetidine-1-carboxamide

• ChemBase编号: 702508
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: N1(C(=O)Nc2cc(N3CCOCC3)ccc2Cl)CC(C1)c1ncccc1
• Canonical SMILES: O=C(N1CC(C1)c1ccccn1)Nc1cc(ccc1Cl)N1CCOCC1
• InChI: InChI=1S/C19H21ClN4O2/c20-16-5-4-15(23-7-9-26-10-8-23)11-18(16)22-19(25)24-12-14(13-24)17-3-1-2-6-21-17/h1-6,11,14H,7-10,12-13H2,(H,22,25)
• InChIKey: KLYMBEDTCWZTHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(morpholin-4-yl)phenyl]-3-(pyridin-2-yl)azetidine-1-carboxamide
• IUPAC传统名: N-[2-chloro-5-(morpholin-4-yl)phenyl]-3-(pyridin-2-yl)azetidine-1-carboxamide
• 别名: N-(2-chloro-5-morpholin-4-ylphenyl)-3-pyridin-2-ylazetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.990476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3914554
• LogD (pH = 7.4): 2.4239855
• Log P: 2.4244285
• 摩尔折射率: 102.4198 cm^3
• 极化性: 38.35356 Å^3
• 极化表面积: 57.7 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: 1.07
• LOG S: -1.53
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3