5-[3-(diphenylmethyl)-1,2-oxazole-5-carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 330430
• 分子式: C28H26N2O4
• 平均质量: 454.51704
• 单一同位素质量: 454.18925732
• SMILES: c1(cc(no1)C(c1ccccc1)c1ccccc1)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1onc(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H26N2O4/c1-32-24-15-8-14-22-19-30(16-9-17-33-27(22)24)28(31)25-18-23(29-34-25)26(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-8,10-15,18,26H,9,16-17,19H2,1H3
• InChIKey: VZIZBPKQWWLYJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(diphenylmethyl)-1,2-oxazole-5-carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-[3-(diphenylmethyl)-1,2-oxazole-5-carbonyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-{[3-(diphenylmethyl)-5-isoxazolyl]carbonyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.49585
• LogD (pH = 7.4): 4.4958506
• Log P: 4.4958506
• 摩尔折射率: 130.6676 cm^3
• 极化性: 49.516937 Å^3
• 极化表面积: 64.8 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: 4.8
• LOG S: -6.28
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4