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

• ChemBase编号: 346477
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1n(cc(c1)CNC(=O)CCN1Cc2c(OC(C1)CCCC)cccc2)C
• Canonical SMILES: CCCCC1CN(CCC(=O)NCc2cnn(c2)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C21H30N4O2/c1-3-4-8-19-16-25(15-18-7-5-6-9-20(18)27-19)11-10-21(26)22-12-17-13-23-24(2)14-17/h5-7,9,13-14,19H,3-4,8,10-12,15-16H2,1-2H3,(H,22,26)
• InChIKey: WXHUJPPGDQVYHQ-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-methyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.352034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16306019
• LogD (pH = 7.4): 1.5911806
• Log P: 2.697744
• 摩尔折射率: 118.2586 cm^3
• 极化性: 41.423347 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: 3.41
• LOG S: -4.78
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6