1-(2-fluoro-4-methoxyphenyl)-2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 413779
• 分子式: C24H23FN2O4
• 平均质量: 422.4488232
• 单一同位素质量: 422.16418545
• SMILES: N1(C(c2c(c3c([nH]2)cccc3)CC1)c1c(cc(cc1)OC)F)C(=O)C1=C(OCCO1)C
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C24H23FN2O4/c1-14-23(31-12-11-30-14)24(28)27-10-9-17-16-5-3-4-6-20(16)26-21(17)22(27)18-8-7-15(29-2)13-19(18)25/h3-8,13,22,26H,9-12H2,1-2H3
• InChIKey: NVQOZLUWTLZKCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-4-methoxyphenyl)-2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(2-fluoro-4-methoxyphenyl)-2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(2-fluoro-4-methoxyphenyl)-2-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7431512
• LogD (pH = 7.4): 2.7431514
• Log P: 2.7431514
• 摩尔折射率: 116.0532 cm^3
• 极化性: 44.75324 Å^3
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.57
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 2