7-[ethoxy(phenyl)methyl]-4-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 446079
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c1(C(=O)N2Cc3cc(C(c4ccccc4)OCC)ccc3OCC2)[nH]nc2c1CCCC2
• Canonical SMILES: CCOC(c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C26H29N3O3/c1-2-31-25(18-8-4-3-5-9-18)19-12-13-23-20(16-19)17-29(14-15-32-23)26(30)24-21-10-6-7-11-22(21)27-28-24/h3-5,8-9,12-13,16,25H,2,6-7,10-11,14-15,17H2,1H3,(H,27,28)
• InChIKey: AGBSOIFRLMQUQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[ethoxy(phenyl)methyl]-4-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[ethoxy(phenyl)methyl]-4-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[ethoxy(phenyl)methyl]-4-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 11.305727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.233594
• LogD (pH = 7.4): 4.2336416
• Log P: 4.2336955
• 摩尔折射率: 125.2584 cm^3
• 极化性: 47.31651 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.3
• LOG S: -6.29
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3