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

• ChemBase编号: 367081
• 分子式: C26H26N4O3S
• 平均质量: 474.57464
• 单一同位素质量: 474.17256171
• SMILES: n1(ncc(c1)C(=O)NCCN1Cc2c(OC(c3cscc3)C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCN1CC(Oc2c(C1)cccc2)c1cscc1
• InChI: InChI=1S/C26H26N4O3S/c1-32-24-9-5-3-7-22(24)30-16-21(14-28-30)26(31)27-11-12-29-15-19-6-2-4-8-23(19)33-25(17-29)20-10-13-34-18-20/h2-10,13-14,16,18,25H,11-12,15,17H2,1H3,(H,27,31)
• InChIKey: OZABWCHCFQZSQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-{2-[2-(thiophen-3-yl)-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-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-{2-[2-(3-thienyl)-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): 2.5149853
• LogD (pH = 7.4): 3.828381
• Log P: 3.954313
• 摩尔折射率: 133.3725 cm^3
• 极化性: 51.275906 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: 4.81
• LOG S: -6.65
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6