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

• ChemBase编号: 766311
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(cn(nc1)CC)C(=O)NCCN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: CCn1ncc(c1)C(=O)NCCN1Cc2ccccc2OC(C1)c1ccccc1OC
• InChI: InChI=1S/C24H28N4O3/c1-3-28-16-19(14-26-28)24(29)25-12-13-27-15-18-8-4-6-10-21(18)31-23(17-27)20-9-5-7-11-22(20)30-2/h4-11,14,16,23H,3,12-13,15,17H2,1-2H3,(H,25,29)
• InChIKey: CMGXMTRDFYUTGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.408181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3114058
• LogD (pH = 7.4): 2.7110982
• Log P: 2.8727205
• 摩尔折射率: 131.557 cm^3
• 极化性: 45.956448 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: 3.72
• LOG S: -5.26
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5