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

• ChemBase编号: 516720
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C21H25N3O4/c25-15-23-8-3-9-24(11-10-23)21(26)20-13-19(28-22-20)14-27-18-7-6-16-4-1-2-5-17(16)12-18/h6-7,12-13,15H,1-5,8-11,14H2
• InChIKey: VLOQCRIWMPGHQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.045966
• LogD (pH = 7.4): 2.0459661
• Log P: 2.0459661
• 摩尔折射率: 105.1315 cm^3
• 极化性: 39.31961 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.83
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4