benzyl(methyl){[3-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 519427
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(C(=O)N2Cc3c(OCC2)cccc3)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCOc2c(C1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-24(14-17-7-3-2-4-8-17)16-19-13-20(23-28-19)22(26)25-11-12-27-21-10-6-5-9-18(21)15-25/h2-10,13H,11-12,14-16H2,1H3
• InChIKey: GVYPBPYQVJEASQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(methyl){[3-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: benzyl({[3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1,2-oxazol-5-yl]methyl})methylamine
• 别名: N-benzyl-1-[3-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylcarbonyl)isoxazol-5-yl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4393724
• LogD (pH = 7.4): 2.8404796
• Log P: 3.0027819
• 摩尔折射率: 108.1394 cm^3
• 极化性: 40.85625 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.16
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5