3-chloro-5-({3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine

• ChemBase编号: 530911
• 分子式: C19H17ClN4O3
• 平均质量: 384.81628
• 单一同位素质量: 384.0989181
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)noc(c1)COc1cc(Cl)cnc1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C19H17ClN4O3/c20-13-8-14(11-21-10-13)26-12-15-9-17(23-27-15)19(25)24-7-3-5-18(24)16-4-1-2-6-22-16/h1-2,4,6,8-11,18H,3,5,7,12H2
• InChIKey: VXKUBPSOHLULDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-({3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• IUPAC传统名: 3-chloro-5-({3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• 别名: 3-chloro-5-[(3-{[2-(2-pyridinyl)-1-pyrrolidinyl]carbonyl}-5-isoxazolyl)methoxy]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.085579
• LogD (pH = 7.4): 2.1006403
• Log P: 2.1008356
• 摩尔折射率: 98.8208 cm^3
• 极化性: 37.661037 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -4.21
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5