methyl 2-[(1,4-dithiepan-6-yl)amino]-2-(3-methylphenyl)acetate

• ChemBase编号: 640316
• 分子式: C15H21NO2S2
• 平均质量: 311.46274
• 单一同位素质量: 311.10137092
• SMILES: C(C(=O)OC)(c1cc(ccc1)C)NC1CSCCSC1
• Canonical SMILES: COC(=O)C(c1cccc(c1)C)NC1CSCCSC1
• InChI: InChI=1S/C15H21NO2S2/c1-11-4-3-5-12(8-11)14(15(17)18-2)16-13-9-19-6-7-20-10-13/h3-5,8,13-14,16H,6-7,9-10H2,1-2H3
• InChIKey: KHXPDDNYCPEAFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(1,4-dithiepan-6-yl)amino]-2-(3-methylphenyl)acetate
• IUPAC传统名: methyl 2-(1,4-dithiepan-6-ylamino)-2-(3-methylphenyl)acetate
• 别名: methyl (1,4-dithiepan-6-ylamino)(3-methylphenyl)acetate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5433164
• LogD (pH = 7.4): 2.8292663
• Log P: 2.8344593
• 摩尔折射率: 87.3056 cm^3
• 极化性: 34.50603 Å^3
• 极化表面积: 38.33 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.19
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5