4-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 334153
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: c1(nc(c(o1)C)CN1Cc2c(OCC1)cccc2)c1cocc1
• Canonical SMILES: Cc1oc(nc1CN1CCOc2c(C1)cccc2)c1ccoc1
• InChI: InChI=1S/C18H18N2O3/c1-13-16(19-18(23-13)15-6-8-21-12-15)11-20-7-9-22-17-5-3-2-4-14(17)10-20/h2-6,8,12H,7,9-11H2,1H3
• InChIKey: YYFHXNKUMOFLNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6126682
• LogD (pH = 7.4): 2.6405447
• Log P: 2.6978598
• 摩尔折射率: 96.6594 cm^3
• 极化性: 33.650227 Å^3
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.26
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 3