2-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 374747
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C24H24N2O3/c27-24(26-12-11-18-6-2-4-8-20(18)15-26)23-14-22(29-25-23)16-28-21-10-9-17-5-1-3-7-19(17)13-21/h2,4,6,8-10,13-14H,1,3,5,7,11-12,15-16H2
• InChIKey: UZRDNCPHEVPCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-({5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolyl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.725053
• LogD (pH = 7.4): 4.725053
• Log P: 4.725053
• 摩尔折射率: 112.3575 cm^3
• 极化性: 42.126793 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 4.84
• LOG S: -6.03
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4