(2,1,3-benzoxadiazol-5-ylmethyl)[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine

• ChemBase编号: 831408
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: c12c(non1)ccc(c2)CN(Cc1c(ccs1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccsc1CN(Cc1ccc2c(c1)non2)Cc1ccccn1
• InChI: InChI=1S/C19H18N4OS/c1-14-7-9-25-19(14)13-23(12-16-4-2-3-8-20-16)11-15-5-6-17-18(10-15)22-24-21-17/h2-10H,11-13H2,1H3
• InChIKey: ZQMCRCHZOFEOHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)[(3-methyl-2-thienyl)methyl](pyridin-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4060946
• LogD (pH = 7.4): 3.8298311
• Log P: 4.0037136
• 摩尔折射率: 99.1547 cm^3
• 极化性: 38.713264 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 3.63
• LOG S: -2.54
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6