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

• ChemBase编号: 641395
• 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)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCOc2c(C1)cc(Cl)cc2)CCc1ccccc1
• InChI: InChI=1S/C26H29ClN4O2/c1-28-26(32)25-22-16-21(30-13-14-33-24-10-7-20(27)15-19(24)17-30)8-9-23(22)31(29-25)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: MWZXOKVPGOSTJK-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)-N-methyl-1-(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)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.764031
• LogD (pH = 7.4): 4.220438
• Log P: 4.412104
• 摩尔折射率: 142.7537 cm^3
• 极化性: 49.86938 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: -6.49
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5