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

• ChemBase编号: 334289
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H31N3O3/c28-24(27-13-11-26(12-14-27)20-7-3-4-8-20)23-16-22(30-25-23)17-29-21-10-9-18-5-1-2-6-19(18)15-21/h9-10,15-16,20H,1-8,11-14,17H2
• InChIKey: OCNHPOWBPVUGFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1641138
• LogD (pH = 7.4): 3.8043792
• Log P: 4.162513
• 摩尔折射率: 116.8986 cm^3
• 极化性: 44.390984 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.35
• LOG S: -4.62
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5