2-[(3-methoxyphenyl)amino]-1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}butan-1-one

• ChemBase编号: 500547
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)C(Nc1cc(OC)ccc1)CC)C2
• Canonical SMILES: COc1cccc(c1)NC(C(=O)N1CCc2c(C1)[nH]c1c2cccc1)CC
• InChI: InChI=1S/C22H25N3O2/c1-3-19(23-15-7-6-8-16(13-15)27-2)22(26)25-12-11-18-17-9-4-5-10-20(17)24-21(18)14-25/h4-10,13,19,23-24H,3,11-12,14H2,1-2H3
• InChIKey: MHNZDNJJYLEEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}butan-1-one
• IUPAC传统名: 2-[(3-methoxyphenyl)amino]-1-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}butan-1-one
• 别名: (3-methoxyphenyl)[1-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)propyl]amine

理论计算性质

JChem

• Acid pKa: 15.368727
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.280988
• LogD (pH = 7.4): 3.2811546
• Log P: 3.2811568
• 摩尔折射率: 108.3193 cm^3
• 极化性: 42.171772 Å^3
• 极化表面积: 57.36 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: 2
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.81
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5