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

• ChemBase编号: 364405
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1n(cc(c1)CCN(CC1Cc2c(OCC1)cccc2)C)C
• Canonical SMILES: CN(CC1CCOc2c(C1)cccc2)CCc1cnn(c1)C
• InChI: InChI=1S/C18H25N3O/c1-20(9-7-16-12-19-21(2)14-16)13-15-8-10-22-18-6-4-3-5-17(18)11-15/h3-6,12,14-15H,7-11,13H2,1-2H3
• InChIKey: CNWUYJRDXZWHMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl](2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• IUPAC传统名: methyl[2-(1-methylpyrazol-4-yl)ethyl](2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• 别名: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6088396
• LogD (pH = 7.4): 0.49215627
• Log P: 2.8226354
• 摩尔折射率: 101.4309 cm^3
• 极化性: 34.55017 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.81
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5