7-(3,4-dihydronaphthalen-2-yl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 620339
• 分子式: C24H25N3O
• 平均质量: 371.4748
• 单一同位素质量: 371.19976244
• SMILES: c1(cn(nc1)C)CN1Cc2cc(C3=Cc4c(CC3)cccc4)ccc2OCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCOc2c(C1)cc(cc2)C1=Cc2c(CC1)cccc2
• InChI: InChI=1S/C24H25N3O/c1-26-15-18(14-25-26)16-27-10-11-28-24-9-8-22(13-23(24)17-27)21-7-6-19-4-2-3-5-20(19)12-21/h2-5,8-9,12-15H,6-7,10-11,16-17H2,1H3
• InChIKey: OOAZJGHCKJKKMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,4-dihydronaphthalen-2-yl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,4-dihydronaphthalen-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,4-dihydro-2-naphthalenyl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.968688
• LogD (pH = 7.4): 4.295778
• Log P: 4.4267106
• 摩尔折射率: 125.5867 cm^3
• 极化性: 43.4152 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
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 4.67
• LOG S: -5.43
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4