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

• ChemBase编号: 396858
• 分子式: C25H27N3O
• 平均质量: 385.50138
• 单一同位素质量: 385.2154125
• SMILES: c1(c(nn(c1)C)C)CN1Cc2cc(C3=Cc4c(CC3)cccc4)ccc2OCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCOc2c(C1)cc(cc2)C1=Cc2c(CC1)cccc2)C
• InChI: InChI=1S/C25H27N3O/c1-18-24(15-27(2)26-18)17-28-11-12-29-25-10-9-22(14-23(25)16-28)21-8-7-19-5-3-4-6-20(19)13-21/h3-6,9-10,13-15H,7-8,11-12,16-17H2,1-2H3
• InChIKey: DAMDWQWVNTUWDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,4-dihydronaphthalen-2-yl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,4-dihydronaphthalen-2-yl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,4-dihydro-2-naphthalenyl)-4-[(1,3-dimethyl-1H-pyrazol-4-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): 2.9113512
• LogD (pH = 7.4): 4.366956
• Log P: 4.5580807
• 摩尔折射率: 130.1782 cm^3
• 极化性: 45.178303 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: 4.89
• LOG S: -5.8
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3