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

• ChemBase编号: 832484
• 分子式: C20H20ClN3O
• 平均质量: 353.8453
• 单一同位素质量: 353.12948996
• SMILES: n1(c(CN2Cc3c(OC(C2)C)cccc3)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: CC1CN(Cc2c(O1)cccc2)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C20H20ClN3O/c1-15-12-23(13-16-5-2-3-7-19(16)25-15)14-18-6-4-10-24(18)20-9-8-17(21)11-22-20/h2-11,15H,12-14H2,1H3
• InChIKey: HPSUOXPQSRXSMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-2-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): 2.544055
• LogD (pH = 7.4): 4.202881
• Log P: 4.588844
• 摩尔折射率: 110.7176 cm^3
• 极化性: 38.87655 Å^3
• 极化表面积: 30.29 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: 4
• 质子供体: 0
• Log P: 4.72
• LOG S: -3.84
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3