N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

• ChemBase编号: 558779
• 分子式: C24H24FN3O2
• 平均质量: 405.4646632
• 单一同位素质量: 405.18525524
• SMILES: c12[nH]c3c(c1CCCC2C(=O)NCC1ON=C(C1)Cc1cc(F)ccc1)cccc3
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)CNC(=O)C1CCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C24H24FN3O2/c25-16-6-3-5-15(11-16)12-17-13-18(30-28-17)14-26-24(29)21-9-4-8-20-19-7-1-2-10-22(19)27-23(20)21/h1-3,5-7,10-11,18,21,27H,4,8-9,12-14H2,(H,26,29)
• InChIKey: OUAKMAXDOWFVDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• IUPAC传统名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• 别名: N-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

理论计算性质

JChem

• 极化性: 44.274918 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.8964405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.376319
• LogD (pH = 7.4): 4.3810267
• Log P: 4.381087
• 摩尔折射率: 112.7416 cm^3

Provided by Chembridge

• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 3.95
• LOG S: -6.92