N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

• ChemBase编号: 666505
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(NC(=O)N2Cc3c(OCC2)ccc(c3)CO)n(ncc1)CC1CC=CCC1
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)Nc1ccnn1CC1CCC=CC1
• InChI: InChI=1S/C21H26N4O3/c26-15-17-6-7-19-18(12-17)14-24(10-11-28-19)21(27)23-20-8-9-22-25(20)13-16-4-2-1-3-5-16/h1-2,6-9,12,16,26H,3-5,10-11,13-15H2,(H,23,27)
• InChIKey: HZGAJCGLUFKHRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide
• IUPAC传统名: N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
• 别名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.203479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2221365
• LogD (pH = 7.4): 2.222201
• Log P: 2.2222025
• 摩尔折射率: 120.3321 cm^3
• 极化性: 40.68222 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.74
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4