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

• ChemBase编号: 748735
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: c1(C(=O)N2CC(=O)N(CC2)C2CCCC2)noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C24H29N3O4/c28-23-15-26(11-12-27(23)19-7-3-4-8-19)24(29)22-14-21(31-25-22)16-30-20-10-9-17-5-1-2-6-18(17)13-20/h9-10,13-14,19H,1-8,11-12,15-16H2
• InChIKey: JDRHKEOYYDYZSE-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}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazin-2-one
• 别名: 1-cyclopentyl-4-({5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolyl}carbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.415546
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.262261
• LogD (pH = 7.4): 3.262261
• Log P: 3.262261
• 摩尔折射率: 116.5797 cm^3
• 极化性: 44.103786 Å^3
• 极化表面积: 75.88 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: 4.42
• LOG S: -4.72
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5