3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(6-methylpyridin-2-yl)methyl]propanamide

• ChemBase编号: 321714
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCc1nc(ccc1)C
• Canonical SMILES: CCCCC1CN(CCC(=O)NCc2cccc(n2)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H31N3O2/c1-3-4-11-21-17-26(16-19-9-5-6-12-22(19)28-21)14-13-23(27)24-15-20-10-7-8-18(2)25-20/h5-10,12,21H,3-4,11,13-17H2,1-2H3,(H,24,27)
• InChIKey: ARBGBRBWRTVOOU-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-[(6-methylpyridin-2-yl)methyl]propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(6-methylpyridin-2-yl)methyl]propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(6-methyl-2-pyridinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.340613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33934915
• LogD (pH = 7.4): 2.1583493
• Log P: 3.2650533
• 摩尔折射率: 111.2676 cm^3
• 极化性: 43.729244 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.3
• LOG S: -5.12
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6