N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 413272
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(c(n2nccc2)cccc1)C(=O)NCCN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)c2ccccc2n2cccn2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C24H28N4O3/c1-3-19-17-27(16-18-15-20(30-2)9-10-23(18)31-19)14-12-25-24(29)21-7-4-5-8-22(21)28-13-6-11-26-28/h4-11,13,15,19H,3,12,14,16-17H2,1-2H3,(H,25,29)
• InChIKey: NFPAZONCKAIMFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(pyrazol-1-yl)benzamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.112846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7086152
• LogD (pH = 7.4): 3.147209
• Log P: 3.3287282
• 摩尔折射率: 120.9267 cm^3
• 极化性: 46.714764 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.71
• LOG S: -4.78
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5