2-methyl-4-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 556031
• 分子式: C18H21NO
• 平均质量: 267.36544
• 单一同位素质量: 267.1623143
• SMILES: N1(Cc2c(OC(C1)C)cccc2)Cc1cc(ccc1)C
• Canonical SMILES: CC1CN(Cc2cccc(c2)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C18H21NO/c1-14-6-5-7-16(10-14)12-19-11-15(2)20-18-9-4-3-8-17(18)13-19/h3-10,15H,11-13H2,1-2H3
• InChIKey: KOPWPOLHZPVMNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-methyl-4-[(3-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-methyl-4-(3-methylbenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5256844
• LogD (pH = 7.4): 3.2976496
• Log P: 4.239916
• 摩尔折射率: 83.1675 cm^3
• 极化性: 32.417007 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.75
• LOG S: -3.26
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2