1-(3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)ethan-1-one

• ChemBase编号: 283953
• 分子式: C12H16N2O
• 平均质量: 204.26824
• 单一同位素质量: 204.12626314
• SMILES: N1(c2c(NCC(C1)C)cccc2)C(=O)C
• Canonical SMILES: CC1CNc2c(N(C1)C(=O)C)cccc2
• InChI: InChI=1S/C12H16N2O/c1-9-7-13-11-5-3-4-6-12(11)14(8-9)10(2)15/h3-6,9,13H,7-8H2,1-2H3
• InChIKey: WMBHINWRJXGBIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone
• 别名: 1-(3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)ethan-1-one

登记号

• MDL号: MFCD20502035
• PubChem SID: 180669484
• PubChem CID: 54595813

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.89041257
• LogD (pH = 7.4): 0.9152329
• Log P: 0.91555876
• 摩尔折射率: 61.5435 cm^3
• 极化性: 22.98321 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 141 - 143°C
• 疏水性(logP): 1.32

产品相关信息

• 纯度: 95%