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

• ChemBase编号: 546903
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(C(=O)N2Cc3c(OCC2)cccc3)noc(c1)CN(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCOc2c(C1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-25(12-11-18-7-3-2-4-8-18)17-20-15-21(24-29-20)23(27)26-13-14-28-22-10-6-5-9-19(22)16-26/h2-10,15H,11-14,16-17H2,1H3
• InChIKey: IIBCHROYUFFLHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 112.8944 cm^3
• 极化性: 42.62296 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.04417
• LogD (pH = 7.4): 2.767678
• Log P: 3.291443

Provided by Chembridge

• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.47