3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 576005
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c12c([nH]c3c1cccc3)CCN(C2)Cc1noc2c1CCCC2
• Canonical SMILES: C1CCc2c(C1)c(no2)CN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H21N3O/c1-3-7-16-13(5-1)15-11-22(10-9-17(15)20-16)12-18-14-6-2-4-8-19(14)23-21-18/h1,3,5,7,20H,2,4,6,8-12H2
• InChIKey: LXQICKUOMHIPBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 2-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.916128
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4645088
• LogD (pH = 7.4): 3.1119277
• Log P: 3.131431
• 摩尔折射率: 92.0308 cm^3
• 极化性: 35.68471 Å^3
• 极化表面积: 45.06 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: 3.11
• LOG S: -3.88
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 2