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

• ChemBase编号: 842161
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: n1(c(CN2Cc3c(OC(C2)C)cccc3)ccc1)c1cnccc1
• Canonical SMILES: CC1CN(Cc2c(O1)cccc2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C20H21N3O/c1-16-13-22(14-17-6-2-3-9-20(17)24-16)15-19-8-5-11-23(19)18-7-4-10-21-12-18/h2-12,16H,13-15H2,1H3
• InChIKey: BSCFQFZZLCWBRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-methyl-4-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-methyl-4-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]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): 1.1371744
• LogD (pH = 7.4): 2.9363494
• Log P: 3.3903418
• 摩尔折射率: 105.5993 cm^3
• 极化性: 37.727024 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: 3.99
• LOG S: -2.75
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3