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

• ChemBase编号: 532626
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c(onc1C)CN(CC1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CN(Cc1onc(n1)C)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H21N3O2/c1-12-17-16(21-18-12)11-19(2)10-13-7-8-20-15-6-4-3-5-14(15)9-13/h3-6,13H,7-11H2,1-2H3
• InChIKey: WDTHWVJZDWQAOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl](2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• IUPAC传统名: methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl](2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• 别名: N-methyl-1-(3-methyl-1,2,4-oxadiazol-5-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): 0.4712634
• LogD (pH = 7.4): 2.1422746
• Log P: 2.5412798
• 摩尔折射率: 82.34 cm^3
• 极化性: 31.082127 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.44
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4