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

• ChemBase编号: 433966
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: n1c(noc1CN(Cc1sc2c(c1)cccc2)C)C1CC1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C16H17N3OS/c1-19(10-15-17-16(18-20-15)11-6-7-11)9-13-8-12-4-2-3-5-14(12)21-13/h2-5,8,11H,6-7,9-10H2,1H3
• InChIKey: FFVJRKHFVLIOHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine
• 别名: (1-benzothien-2-ylmethyl)[(3-cyclopropyl-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): 2.5713234
• LogD (pH = 7.4): 3.7832885
• Log P: 3.8779385
• 摩尔折射率: 84.3042 cm^3
• 极化性: 32.95612 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.01
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5