2-(2-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine

• ChemBase编号: 419517
• 分子式: C23H19N3O3S
• 平均质量: 417.48026
• 单一同位素质量: 417.11471248
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2ncccc2)c2c(cs1)OCCO2
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1scc2c1OCCO2
• InChI: InChI=1S/C23H19N3O3S/c27-23(22-21-18(13-30-22)28-11-12-29-21)26-10-8-15-14-5-1-2-6-16(14)25-19(15)20(26)17-7-3-4-9-24-17/h1-7,9,13,20,25H,8,10-12H2
• InChIKey: FQPQKBMNNLUDKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
• IUPAC传统名: 2-(2-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
• 别名: 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.143894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2751286
• LogD (pH = 7.4): 3.2805364
• Log P: 3.2806058
• 摩尔折射率: 113.3421 cm^3
• 极化性: 44.400238 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -6.06
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 2