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

• ChemBase编号: 361424
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1c(cc(o1)CN(C(=O)C1Cc2c(OCC1)cccc2)C)c1cnccc1
• Canonical SMILES: CN(C(=O)C1CCOc2c(C1)cccc2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C21H21N3O3/c1-24(14-18-12-19(23-27-18)17-6-4-9-22-13-17)21(25)16-8-10-26-20-7-3-2-5-15(20)11-16/h2-7,9,12-13,16H,8,10-11,14H2,1H3
• InChIKey: FLQJFVKBKNJDQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4161627
• LogD (pH = 7.4): 2.431971
• Log P: 2.4321773
• 摩尔折射率: 101.4277 cm^3
• 极化性: 40.004684 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 1.58
• LOG S: -3.2
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4