3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(pyridin-3-yloxy)ethyl]propanamide

• ChemBase编号: 327916
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCCOc1cnccc1
• Canonical SMILES: CCCCC1CN(CCC(=O)NCCOc2cccnc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H31N3O3/c1-2-3-8-21-18-26(17-19-7-4-5-10-22(19)29-21)14-11-23(27)25-13-15-28-20-9-6-12-24-16-20/h4-7,9-10,12,16,21H,2-3,8,11,13-15,17-18H2,1H3,(H,25,27)
• InChIKey: DARRJMCTZROTMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(pyridin-3-yloxy)ethyl]propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(pyridin-3-yloxy)ethyl]propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(3-pyridinyloxy)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.309182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.015888747
• LogD (pH = 7.4): 1.8330414
• Log P: 2.9717877
• 摩尔折射率: 113.1379 cm^3
• 极化性: 44.479282 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.61
• LOG S: -4.55
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8