7-(3,4-dihydronaphthalen-2-yl)-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 466275
• 分子式: C30H27N3O2
• 平均质量: 461.55428
• 单一同位素质量: 461.21032712
• SMILES: C1(=Cc2c(CC1)cccc2)c1cc2CN(Cc3ccc(Oc4ncccn4)cc3)CCOc2cc1
• Canonical SMILES: c1cnc(nc1)Oc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)C1=Cc2c(CC1)cccc2
• InChI: InChI=1S/C30H27N3O2/c1-2-5-24-18-25(9-8-23(24)4-1)26-10-13-29-27(19-26)21-33(16-17-34-29)20-22-6-11-28(12-7-22)35-30-31-14-3-15-32-30/h1-7,10-15,18-19H,8-9,16-17,20-21H2
• InChIKey: OEBFLRRGJBQUSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,4-dihydronaphthalen-2-yl)-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,4-dihydronaphthalen-2-yl)-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,4-dihydro-2-naphthalenyl)-4-[4-(2-pyrimidinyloxy)benzyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5071497
• LogD (pH = 7.4): 6.0232196
• Log P: 6.2544136
• 摩尔折射率: 139.5344 cm^3
• 极化性: 53.39749 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 6.2
• LOG S: -6.3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5