5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 585516
• 分子式: C26H29ClN4O2
• 平均质量: 464.98706
• 单一同位素质量: 464.19790387
• SMILES: c12c(nn(c1CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C)C(=O)NCCc1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C26H29ClN4O2/c1-30-23-9-8-21(31-13-14-33-24-10-7-20(27)15-19(24)17-31)16-22(23)25(29-30)26(32)28-12-11-18-5-3-2-4-6-18/h2-7,10,15,21H,8-9,11-14,16-17H2,1H3,(H,28,32)
• InChIKey: NGKWHGVWEYNJKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.29141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7619634
• LogD (pH = 7.4): 4.2196717
• Log P: 4.412104
• 摩尔折射率: 142.7537 cm^3
• 极化性: 49.945763 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 4.71
• LOG S: -6.85
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5