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

• ChemBase编号: 338905
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: c12c(OCCC(C1)CN(CCc1ncccc1)C)cccc2
• Canonical SMILES: CN(CC1CCOc2c(C1)cccc2)CCc1ccccn1
• InChI: InChI=1S/C19H24N2O/c1-21(12-9-18-7-4-5-11-20-18)15-16-10-13-22-19-8-3-2-6-17(19)14-16/h2-8,11,16H,9-10,12-15H2,1H3
• InChIKey: RTWDLCODONEOCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(pyridin-2-yl)ethyl](2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• IUPAC传统名: methyl[2-(pyridin-2-yl)ethyl](2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• 别名: N-methyl-2-pyridin-2-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): -0.19801177
• LogD (pH = 7.4): 1.0540966
• Log P: 3.2069263
• 摩尔折射率: 89.7928 cm^3
• 极化性: 35.105907 Å^3
• 极化表面积: 25.36 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: 3.41
• LOG S: -1.97
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5