(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 396601
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1cc2c(OCCO2)cc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H23N3O2/c1-21(12-16-14-4-2-3-5-15(14)19-20-16)11-13-6-7-17-18(10-13)23-9-8-22-17/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,19,20)
• InChIKey: JVPUOOLMAGGDTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 15.422793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3662525
• LogD (pH = 7.4): 2.6412492
• Log P: 2.754252
• 摩尔折射率: 90.8496 cm^3
• 极化性: 34.56148 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 3.3
• LOG S: -3.3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4