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

• ChemBase编号: 526723
• 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)NCc1ncccc1C
• Canonical SMILES: CCCCC1CN(CCC(=O)NCc2ncccc2C)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H31N3O2/c1-3-4-10-20-17-26(16-19-9-5-6-11-22(19)28-20)14-12-23(27)25-15-21-18(2)8-7-13-24-21/h5-9,11,13,20H,3-4,10,12,14-17H2,1-2H3,(H,25,27)
• InChIKey: QBNKCCBKVCVTFZ-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-methylpyridin-2-yl)methyl]propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methylpyridin-2-yl)methyl]propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.34002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7403291
• LogD (pH = 7.4): 2.5369043
• Log P: 3.6471045
• 摩尔折射率: 111.7173 cm^3
• 极化性: 43.729214 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: 4.25
• LOG S: -5.03
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6