({4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine

• ChemBase编号: 780791
• 分子式: C17H25ClN4O
• 平均质量: 336.8596
• 单一同位素质量: 336.17168912
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CC(CN(C)C)COCC1
• Canonical SMILES: CN(CC1COCCN(C1)Cc1nn(c2c1c(Cl)ccc2)C)C
• InChI: InChI=1S/C17H25ClN4O/c1-20(2)9-13-10-22(7-8-23-12-13)11-15-17-14(18)5-4-6-16(17)21(3)19-15/h4-6,13H,7-12H2,1-3H3
• InChIKey: COVVZWKGRBUKBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine
• IUPAC传统名: ({4-[(4-chloro-1-methylindazol-3-yl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine
• 别名: ({4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7750857
• LogD (pH = 7.4): -0.30638778
• Log P: 1.900827
• 摩尔折射率: 105.7654 cm^3
• 极化性: 37.867786 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 2.6
• LOG S: -2.87
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4