2-[(cyclopropylmethyl)sulfanyl]-N-methyl-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 381312
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: N(C(=O)CSCC1CC1)(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)CSCC1CC1
• InChI: InChI=1S/C17H20N2OS/c1-19(17(20)12-21-11-13-7-8-13)10-14-4-2-6-16-15(14)5-3-9-18-16/h2-6,9,13H,7-8,10-12H2,1H3
• InChIKey: ZRDWOGQYASKGOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• 别名: 2-[(cyclopropylmethyl)thio]-N-methyl-N-(5-quinolinylmethyl)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -3.54
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0
• Log P: 2.52

JChem

• 摩尔折射率: 87.2646 cm^3
• 极化性: 35.246315 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5714805
• LogD (pH = 7.4): 2.5893326
• Log P: 2.5895655