7-(5-chloropyridin-2-yl)-9-methoxy-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 363590
• 分子式: C24H22ClN5O2
• 平均质量: 447.91678
• 单一同位素质量: 447.14620265
• SMILES: n1(c(CN2Cc3c(c(cc(c3)c3ncc(cc3)Cl)OC)OCC2)ccc1)c1ncccn1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccn1c1ncccn1)c1ccc(cn1)Cl
• InChI: InChI=1S/C24H22ClN5O2/c1-31-22-13-17(21-6-5-19(25)14-28-21)12-18-15-29(10-11-32-23(18)22)16-20-4-2-9-30(20)24-26-7-3-8-27-24/h2-9,12-14H,10-11,15-16H2,1H3
• InChIKey: TVUCRMOZAGCOGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-9-methoxy-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-9-methoxy-4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-chloro-2-pyridinyl)-9-methoxy-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8495805
• LogD (pH = 7.4): 4.1023793
• Log P: 4.208492
• 摩尔折射率: 133.823 cm^3
• 极化性: 48.727657 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.96
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 4