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

• ChemBase编号: 364935
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: N1(C(c2c(c3c([nH]2)cccc3)CC1)c1c(c(OC)ccc1)OC)C(=O)C1=C(OCCO1)C
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C25H26N2O5/c1-15-23(32-14-13-31-15)25(28)27-12-11-17-16-7-4-5-9-19(16)26-21(17)22(27)18-8-6-10-20(29-2)24(18)30-3/h4-10,22,26H,11-14H2,1-3H3
• InChIKey: AVWFZXAUXWAFKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(2,3-dimethoxyphenyl)-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: 15.1778145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.442778
• LogD (pH = 7.4): 2.4427783
• Log P: 2.4427783
• 摩尔折射率: 122.3 cm^3
• 极化性: 47.616646 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.28
• LOG S: -5.8
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 2