[7-chloro-5-(1-methyl-1H-indazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 699378
• 分子式: C17H16ClN3O
• 平均质量: 313.78144
• 单一同位素质量: 313.09818983
• SMILES: n1n(c2c(c1)cc(c1cc3c(OC(C3)CN)c(c1)Cl)cc2)C
• Canonical SMILES: NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc2c(c1)cnn2C
• InChI: InChI=1S/C17H16ClN3O/c1-21-16-3-2-10(4-13(16)9-20-21)11-5-12-6-14(8-19)22-17(12)15(18)7-11/h2-5,7,9,14H,6,8,19H2,1H3
• InChIKey: GJHKTIHBPWVLPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-chloro-5-(1-methyl-1H-indazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [7-chloro-5-(1-methylindazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[7-chloro-5-(1-methyl-1H-indazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14924768
• LogD (pH = 7.4): 0.9361128
• Log P: 2.8162544
• 摩尔折射率: 98.6229 cm^3
• 极化性: 36.177544 Å^3
• 极化表面积: 53.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.01
• 极化表面积: 53.07 Å^2
• 可自由旋转的化学键: 2