5-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 749683
• 分子式: C27H27N3O3
• 平均质量: 441.52158
• 单一同位素质量: 441.20524174
• SMILES: c1(nc(on1)CN1Cc2c(OCCC1)c(OC)ccc2)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H27N3O3/c1-31-23-15-8-14-22-18-30(16-9-17-32-26(22)23)19-24-28-27(29-33-24)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-8,10-15,25H,9,16-19H2,1H3
• InChIKey: ICSHZLYRAIIARI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.422017
• LogD (pH = 7.4): 5.11479
• Log P: 5.1371317
• 摩尔折射率: 128.995 cm^3
• 极化性: 49.16805 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.6
• LOG S: -4.43
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5