N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}acetamide

• ChemBase编号: 698519
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: s1c(nnc1NC(=O)CN1Cc2c(c3c([nH]2)cccc3)CC1)C1OCCC1
• Canonical SMILES: O=C(CN1CCc2c(C1)[nH]c1c2cccc1)Nc1nnc(s1)C1CCCO1
• InChI: InChI=1S/C19H21N5O2S/c25-17(21-19-23-22-18(27-19)16-6-3-9-26-16)11-24-8-7-13-12-4-1-2-5-14(12)20-15(13)10-24/h1-2,4-5,16,20H,3,6-11H2,(H,21,23,25)
• InChIKey: FWFSQSSEEADTLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}acetamide
• IUPAC传统名: N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}acetamide
• 别名: 2-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)-N-[5-(tetrahydrofuran-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.18791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3305494
• LogD (pH = 7.4): 1.8957524
• Log P: 1.9115725
• 摩尔折射率: 106.2211 cm^3
• 极化性: 40.507614 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 1.47
• LOG S: -3.25
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4