methyl[(1-methyl-1H-imidazol-2-yl)methyl](2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine

• ChemBase编号: 759576
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(n(ccn1)C)CN(CC1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CN(Cc1nccn1C)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H23N3O/c1-19(13-17-18-8-9-20(17)2)12-14-7-10-21-16-6-4-3-5-15(16)11-14/h3-6,8-9,14H,7,10-13H2,1-2H3
• InChIKey: FGVNKDLDWZVDQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-imidazol-2-yl)methyl](2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• IUPAC传统名: methyl[(1-methylimidazol-2-yl)methyl](2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• 别名: N-methyl-1-(1-methyl-1H-imidazol-2-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0390352
• LogD (pH = 7.4): 1.683537
• Log P: 2.2844868
• 摩尔折射率: 84.951 cm^3
• 极化性: 32.789658 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.51
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4