N-[2-(2-chloro-6-methylphenoxy)ethyl]-1,4-dithiepan-6-amine

• ChemBase编号: 734060
• 分子式: C14H20ClNOS2
• 平均质量: 317.8977
• 单一同位素质量: 317.06748395
• SMILES: c1(c(Cl)cccc1C)OCCNC1CSCCSC1
• Canonical SMILES: Cc1cccc(c1OCCNC1CSCCSC1)Cl
• InChI: InChI=1S/C14H20ClNOS2/c1-11-3-2-4-13(15)14(11)17-6-5-16-12-9-18-7-8-19-10-12/h2-4,12,16H,5-10H2,1H3
• InChIKey: HOUYRYKKHQSDDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1,4-dithiepan-6-amine
• IUPAC传统名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1,4-dithiepan-6-amine
• 别名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1,4-dithiepan-6-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.49371848
• LogD (pH = 7.4): 1.9794832
• Log P: 3.5222468
• 摩尔折射率: 87.451 cm^3
• 极化性: 34.464535 Å^3
• 极化表面积: 21.26 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: 2
• 质子供体: 1
• Log P: 4.29
• LOG S: -4.18
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 5