2-[(quinolin-3-ylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol

• ChemBase编号: 734987
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: N(Cc1cscc1)(Cc1cc2c(nc1)cccc2)C(CO)CC
• Canonical SMILES: CCC(N(Cc1cscc1)Cc1cnc2c(c1)cccc2)CO
• InChI: InChI=1S/C19H22N2OS/c1-2-18(13-22)21(11-15-7-8-23-14-15)12-16-9-17-5-3-4-6-19(17)20-10-16/h3-10,14,18,22H,2,11-13H2,1H3
• InChIKey: VEWBOEWLHCTDNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(quinolin-3-ylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol
• IUPAC传统名: 2-[(quinolin-3-ylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol
• 别名: 2-[(quinolin-3-ylmethyl)(3-thienylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9983895
• LogD (pH = 7.4): 2.7586331
• Log P: 3.8262076
• 摩尔折射率: 95.4755 cm^3
• 极化性: 38.410988 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.6
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7