N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 663909
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(n(ccn1)C)SCCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCSc1nccn1C
• InChI: InChI=1S/C17H21N3O2S/c1-20-9-7-19-17(20)23-11-8-18-16(21)14-6-10-22-15-5-3-2-4-13(15)12-14/h2-5,7,9,14H,6,8,10-12H2,1H3,(H,18,21)
• InChIKey: CTKWITSGSIRUBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.332285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1661463
• LogD (pH = 7.4): 2.3409004
• Log P: 2.343787
• 摩尔折射率: 92.3675 cm^3
• 极化性: 35.611965 Å^3
• 极化表面积: 56.15 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: 2.49
• LOG S: -3.74
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5