2-(2-{[5-(methoxymethyl)furan-2-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine

• ChemBase编号: 362106
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H23N3O2/c1-27-15-17-10-9-16(28-17)14-26-13-11-19-18-6-2-3-7-20(18)25-22(19)23(26)21-8-4-5-12-24-21/h2-10,12,23,25H,11,13-15H2,1H3
• InChIKey: LMEXFBZXPQMQSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[5-(methoxymethyl)furan-2-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
• IUPAC传统名: 2-(2-{[5-(methoxymethyl)furan-2-yl]methyl}-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
• 别名: 2-{[5-(methoxymethyl)-2-furyl]methyl}-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.23753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2547076
• LogD (pH = 7.4): 3.3526175
• Log P: 3.3540206
• 摩尔折射率: 109.0012 cm^3
• 极化性: 43.156506 Å^3
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.64
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 4