5-cyclopropyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 835134
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(noc(c1)C1CC1)C(=O)NCc1cc2c3c([nH]c2cc1)CCCC3
• Canonical SMILES: O=C(c1noc(c1)C1CC1)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C20H21N3O2/c24-20(18-10-19(25-23-18)13-6-7-13)21-11-12-5-8-17-15(9-12)14-3-1-2-4-16(14)22-17/h5,8-10,13,22H,1-4,6-7,11H2,(H,21,24)
• InChIKey: FNVIFXNZJWFKPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-cyclopropyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3548
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4608715
• LogD (pH = 7.4): 3.4608672
• Log P: 3.4608715
• 摩尔折射率: 96.659 cm^3
• 极化性: 36.97977 Å^3
• 极化表面积: 70.92 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: 3
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.6
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4