1-amino-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)cyclopropane-1-carboxamide

• ChemBase编号: 397703
• 分子式: C14H20N2OS
• 平均质量: 264.3864
• 单一同位素质量: 264.12963427
• SMILES: C1(C(=O)NCCSCc2c(C)cccc2)(CC1)N
• Canonical SMILES: O=C(C1(N)CC1)NCCSCc1ccccc1C
• InChI: InChI=1S/C14H20N2OS/c1-11-4-2-3-5-12(11)10-18-9-8-16-13(17)14(15)6-7-14/h2-5H,6-10,15H2,1H3,(H,16,17)
• InChIKey: QJUCSLUXPHXBPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-amino-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)cyclopropane-1-carboxamide
• 别名: 1-amino-N-{2-[(2-methylbenzyl)thio]ethyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.684757
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.69563013
• LogD (pH = 7.4): 0.96278596
• Log P: 1.8894552
• 摩尔折射率: 76.8022 cm^3
• 极化性: 30.053408 Å^3
• 极化表面积: 55.12 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: 2
• 质子供体: 2
• Log P: 0.67
• LOG S: -1.7
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 6