2-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 505514
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: n1c(cc(o1)CN1C(c2ncccc2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(nc1)C1CCCN1Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H19N3O/c1-2-7-15(8-3-1)18-13-16(23-21-18)14-22-12-6-10-19(22)17-9-4-5-11-20-17/h1-5,7-9,11,13,19H,6,10,12,14H2
• InChIKey: GQHUUNSMTFIVHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl}pyridine
• 别名: 2-{1-[(3-phenylisoxazol-5-yl)methyl]pyrrolidin-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6530315
• LogD (pH = 7.4): 3.190223
• Log P: 3.438291
• 摩尔折射率: 89.9042 cm^3
• 极化性: 36.000854 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -0.48
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4