{4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase编号: 689039
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C19H20ClN3O2/c1-22-17-4-2-3-15(20)19(17)16(21-22)11-23-7-8-25-18-6-5-13(12-24)9-14(18)10-23/h2-6,9,24H,7-8,10-12H2,1H3
• InChIKey: IJAKCRAHPQLYJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC传统名: {4-[(4-chloro-1-methylindazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• 别名: {4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.991461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0192657
• LogD (pH = 7.4): 2.6559498
• Log P: 2.6748242
• 摩尔折射率: 110.0371 cm^3
• 极化性: 39.16022 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.74
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3