3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 636522
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)noc2c1CCCC2
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCCC1c1ccccn1
• InChI: InChI=1S/C17H19N3O2/c21-17(16-12-6-1-2-9-15(12)22-19-16)20-11-5-8-14(20)13-7-3-4-10-18-13/h3-4,7,10,14H,1-2,5-6,8-9,11H2
• InChIKey: FNEUEYNCWKEVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-[(2-pyridin-2-ylpyrrolidin-1-yl)carbonyl]-4,5,6,7-tetrahydro-1,2-benzisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4297464
• LogD (pH = 7.4): 2.4438255
• Log P: 2.444008
• 摩尔折射率: 82.7333 cm^3
• 极化性: 30.984173 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -0.5
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2