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

• ChemBase编号: 483629
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCCCOc1cnccc1
• Canonical SMILES: CCCCC1CN(CCC(=O)NCCCOc2cccnc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C24H33N3O3/c1-2-3-9-22-19-27(18-20-8-4-5-11-23(20)30-22)15-12-24(28)26-14-7-16-29-21-10-6-13-25-17-21/h4-6,8,10-11,13,17,22H,2-3,7,9,12,14-16,18-19H2,1H3,(H,26,28)
• InChIKey: OZRFPZKWXWFHHQ-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-[3-(pyridin-3-yloxy)propyl]propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(pyridin-3-yloxy)propyl]propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[3-(3-pyridinyloxy)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.442359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07527267
• LogD (pH = 7.4): 1.8929919
• Log P: 3.0317476
• 摩尔折射率: 118.0033 cm^3
• 极化性: 46.321712 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.94
• LOG S: -4.92
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 9