3-[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 366635
• 分子式: C27H27N3O3
• 平均质量: 441.52158
• 单一同位素质量: 441.20524174
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2cc(c(cc2)OC)C)noc2c1CCCC2
• Canonical SMILES: COc1ccc(cc1C)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C27H27N3O3/c1-16-15-17(11-12-22(16)32-2)26-24-19(18-7-3-5-9-21(18)28-24)13-14-30(26)27(31)25-20-8-4-6-10-23(20)33-29-25/h3,5,7,9,11-12,15,26,28H,4,6,8,10,13-14H2,1-2H3
• InChIKey: ZKZLPGPICOWIRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[1-(4-methoxy-3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 1-(4-methoxy-3-methylphenyl)-2-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180014
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.161097
• LogD (pH = 7.4): 5.161097
• Log P: 5.161097
• 摩尔折射率: 128.1869 cm^3
• 极化性: 49.093388 Å^3
• 极化表面积: 71.36 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: 4
• 质子供体: 1
• Log P: 4.66
• LOG S: -7.17
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 2