N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 767397
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1c(cc(o1)CNC(=O)C1Cc2c(OCC1)cccc2)c1ncccc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H19N3O3/c24-20(15-8-10-25-19-7-2-1-5-14(19)11-15)22-13-16-12-18(23-26-16)17-6-3-4-9-21-17/h1-7,9,12,15H,8,10-11,13H2,(H,22,24)
• InChIKey: GPUSMINNPRXRDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.373973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.594343
• LogD (pH = 7.4): 2.594351
• Log P: 2.5943515
• 摩尔折射率: 96.159 cm^3
• 极化性: 38.16877 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.8
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4