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

• ChemBase编号: 353389
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C22H29N3O4/c1-27-13-12-24-8-10-25(11-9-24)22(26)21-15-20(29-23-21)16-28-19-7-6-17-4-2-3-5-18(17)14-19/h6-7,14-15H,2-5,8-13,16H2,1H3
• InChIKey: MLKCRNOUMDRIJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazine
• IUPAC传统名: 1-(2-methoxyethyl)-4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazine
• 别名: 1-(2-methoxyethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7714615
• LogD (pH = 7.4): 2.7152925
• Log P: 2.7608352
• 摩尔折射率: 111.5289 cm^3
• 极化性: 42.147293 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.13
• LOG S: -2.94
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6