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

• ChemBase编号: 413886
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCCc1c[nH]nc1
• Canonical SMILES: CCCCC1CN(CCC(=O)NCCc2c[nH]nc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C21H30N4O2/c1-2-3-7-19-16-25(15-18-6-4-5-8-20(18)27-19)12-10-21(26)22-11-9-17-13-23-24-14-17/h4-6,8,13-14,19H,2-3,7,9-12,15-16H2,1H3,(H,22,26)(H,23,24)
• InChIKey: WEBQYONKXAEYAY-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-[2-(1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.271345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.024028946
• LogD (pH = 7.4): 1.7249439
• Log P: 2.8627288
• 摩尔折射率: 107.7976 cm^3
• 极化性: 41.50611 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.42
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7