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

• ChemBase编号: 758467
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: n1(c(CN2Cc3c(OC(C2)c2ccccc2)cccc3)ccc1)c1ncccn1
• Canonical SMILES: c1ccc(cc1)C1CN(Cc2c(O1)cccc2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C24H22N4O/c1-2-8-19(9-3-1)23-18-27(16-20-10-4-5-12-22(20)29-23)17-21-11-6-15-28(21)24-25-13-7-14-26-24/h1-15,23H,16-18H2
• InChIKey: DHZCYVLLFIOIMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-phenyl-4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-phenyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5087135
• LogD (pH = 7.4): 4.2256503
• Log P: 4.730955
• 摩尔折射率: 124.2305 cm^3
• 极化性: 43.89983 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.27
• LOG S: -3.97
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4