N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

• ChemBase编号: 608880
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N(Cc1nc(no1)C1CC1)C)cccc3
• Canonical SMILES: CN(C(=O)C1CCCc2c1[nH]c1c2cccc1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C20H22N4O2/c1-24(11-17-22-19(23-26-17)12-9-10-12)20(25)15-7-4-6-14-13-5-2-3-8-16(13)21-18(14)15/h2-3,5,8,12,15,21H,4,6-7,9-11H2,1H3
• InChIKey: LQUFDQOYRMSHEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 16.66606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.219494
• LogD (pH = 7.4): 3.219494
• Log P: 3.219494
• 摩尔折射率: 98.939 cm^3
• 极化性: 38.23375 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.2
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4