1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)azepane-2-carboxamide

• ChemBase编号: 681742
• 分子式: C19H30N2OS
• 平均质量: 334.5193
• 单一同位素质量: 334.20788459
• SMILES: N1(C(C(=O)NCCCSCc2cc(ccc2)C)CCCCC1)C
• Canonical SMILES: Cc1cccc(c1)CSCCCNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C19H30N2OS/c1-16-8-6-9-17(14-16)15-23-13-7-11-20-19(22)18-10-4-3-5-12-21(18)2/h6,8-9,14,18H,3-5,7,10-13,15H2,1-2H3,(H,20,22)
• InChIKey: GYXFMXXBGUFCGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)azepane-2-carboxamide
• 别名: 1-methyl-N-{3-[(3-methylbenzyl)thio]propyl}-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.929742
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0053768
• LogD (pH = 7.4): 2.7764194
• Log P: 3.7341301
• 摩尔折射率: 100.8202 cm^3
• 极化性: 39.274944 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.43
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7