3-[2-(thiophen-2-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol

• ChemBase编号: 824739
• 分子式: C22H20N2OS
• 平均质量: 360.472
• 单一同位素质量: 360.12963427
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1sccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccs1
• InChI: InChI=1S/C22H20N2OS/c25-16-6-3-5-15(13-16)22-21-19(18-8-1-2-9-20(18)23-21)10-11-24(22)14-17-7-4-12-26-17/h1-9,12-13,22-23,25H,10-11,14H2
• InChIKey: OVLJOHISSROMIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(thiophen-2-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol
• IUPAC传统名: 3-[2-(thiophen-2-ylmethyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol
• 别名: 3-[2-(2-thienylmethyl)-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.38658
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.210267
• LogD (pH = 7.4): 5.0520077
• Log P: 5.0913234
• 摩尔折射率: 106.6405 cm^3
• 极化性: 42.09478 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.56
• LOG S: -4.75
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3