(1-benzothiophen-2-ylmethyl)({[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine

• ChemBase编号: 442419
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: n1c(onc1CC1CC1)CN(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C17H19N3OS/c1-20(10-14-9-13-4-2-3-5-15(13)22-14)11-17-18-16(19-21-17)8-12-6-7-12/h2-5,9,12H,6-8,10-11H2,1H3
• InChIKey: LCRJBSGLIDLECG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)({[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)({[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• 别名: (1-benzothien-2-ylmethyl){[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7591033
• LogD (pH = 7.4): 3.9740229
• Log P: 4.069447
• 摩尔折射率: 88.8793 cm^3
• 极化性: 34.799103 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.33
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6