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

• ChemBase编号: 352209
• 分子式: C24H25N3O
• 平均质量: 371.4748
• 单一同位素质量: 371.19976244
• SMILES: n1c([nH]cc1C)CN1Cc2cc(C3=Cc4c(CC3)cccc4)ccc2OCC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCOc2c(C1)cc(cc2)C1=Cc2c(CC1)cccc2
• InChI: InChI=1S/C24H25N3O/c1-17-14-25-24(26-17)16-27-10-11-28-23-9-8-21(13-22(23)15-27)20-7-6-18-4-2-3-5-19(18)12-20/h2-5,8-9,12-14H,6-7,10-11,15-16H2,1H3,(H,25,26)
• InChIKey: GBIMUOPVOPUUDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.01028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2751837
• LogD (pH = 7.4): 4.053347
• Log P: 4.084917
• 摩尔折射率: 113.5566 cm^3
• 极化性: 43.42806 Å^3

Provided by Chembridge

• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 4.65
• LOG S: -5.58