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

• ChemBase编号: 416871
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1n(c(cc1CNC(=O)CCN1Cc2c(OC(C1)CCCC)cccc2)C)C
• Canonical SMILES: CCCCC1CN(CCC(=O)NCc2nn(c(c2)C)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C22H32N4O2/c1-4-5-9-20-16-26(15-18-8-6-7-10-21(18)28-20)12-11-22(27)23-14-19-13-17(2)25(3)24-19/h6-8,10,13,20H,4-5,9,11-12,14-16H2,1-3H3,(H,23,27)
• InChIKey: KAPPKEZCSSMIMC-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-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.351785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13119465
• LogD (pH = 7.4): 1.8879008
• Log P: 2.978777
• 摩尔折射率: 122.8861 cm^3
• 极化性: 43.18711 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.4
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6