methyl(pyrazin-2-ylmethyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine

• ChemBase编号: 476538
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c12c(OCCC(C1)CN(Cc1nccnc1)C)cccc2
• Canonical SMILES: CN(Cc1cnccn1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O/c1-20(13-16-11-18-7-8-19-16)12-14-6-9-21-17-5-3-2-4-15(17)10-14/h2-5,7-8,11,14H,6,9-10,12-13H2,1H3
• InChIKey: MBSSNDSBHHHGMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.53031975
• LogD (pH = 7.4): 1.2017773
• Log P: 1.7522413
• 摩尔折射率: 82.9365 cm^3
• 极化性: 32.421616 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.18
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4