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

• ChemBase编号: 608085
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: n1(c(CN2Cc3cc(C(c4ccccc4)OCC)ccc3OCC2)ccc1)c1ncccn1
• Canonical SMILES: CCOC(c1ccc2c(c1)CN(CCO2)Cc1cccn1c1ncccn1)c1ccccc1
• InChI: InChI=1S/C27H28N4O2/c1-2-32-26(21-8-4-3-5-9-21)22-11-12-25-23(18-22)19-30(16-17-33-25)20-24-10-6-15-31(24)27-28-13-7-14-29-27/h3-15,18,26H,2,16-17,19-20H2,1H3
• InChIKey: NNQNBFQBIYXJLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[ethoxy(phenyl)methyl]-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[ethoxy(phenyl)methyl]-4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[ethoxy(phenyl)methyl]-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5562966
• LogD (pH = 7.4): 4.8458266
• Log P: 4.9635396
• 摩尔折射率: 140.5462 cm^3
• 极化性: 50.097713 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.17
• LOG S: -3.87
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5