1-(2-methoxyphenyl)-N-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 418488
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: n1(ncc(c1)C(=O)NCCN1Cc2c(OC(C1)C)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C23H26N4O3/c1-17-14-26(15-18-7-3-5-9-21(18)30-17)12-11-24-23(28)19-13-25-27(16-19)20-8-4-6-10-22(20)29-2/h3-10,13,16-17H,11-12,14-15H2,1-2H3,(H,24,28)
• InChIKey: WEVMJNIHKZQFSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-[2-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.294005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2460657
• LogD (pH = 7.4): 2.6449609
• Log P: 2.806206
• 摩尔折射率: 116.4027 cm^3
• 极化性: 44.87827 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.94
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5