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

• ChemBase编号: 473748
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: n1(ncc(c1)CN1Cc2c(OC(C1)C)cccc2)c1ccccc1
• Canonical SMILES: CC1CN(Cc2cnn(c2)c2ccccc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C20H21N3O/c1-16-12-22(15-18-7-5-6-10-20(18)24-16)13-17-11-21-23(14-17)19-8-3-2-4-9-19/h2-11,14,16H,12-13,15H2,1H3
• InChIKey: DDASQMWKRZARNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-methyl-4-[(1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-methyl-4-[(1-phenyl-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): 1.9330442
• LogD (pH = 7.4): 3.519349
• Log P: 3.812313
• 摩尔折射率: 96.488 cm^3
• 极化性: 37.71807 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: 4.3
• LOG S: -3.93
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3