4-{[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 667161
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(c(nc(n1)C1CC1)CN1Cc2c(OCC1)cccc2)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1CN1CCOc2c(C1)cccc2)C1CC1
• InChI: InChI=1S/C21H23N5O/c1-15-12-22-9-8-18(15)26-20(23-21(24-26)16-6-7-16)14-25-10-11-27-19-5-3-2-4-17(19)13-25/h2-5,8-9,12,16H,6-7,10-11,13-14H2,1H3
• InChIKey: JANKGFRTLBQAKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[5-cyclopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.021566
• LogD (pH = 7.4): 2.838801
• Log P: 3.2725668
• 摩尔折射率: 105.4782 cm^3
• 极化性: 40.535343 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.48
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4