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

• ChemBase编号: 754711
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(n(c(cn1)CNC(=O)C1Cc2c(OCC1)cccc2)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O2S/c1-20-14(11-19-17(20)23-2)10-18-16(21)13-7-8-22-15-6-4-3-5-12(15)9-13/h3-6,11,13H,7-10H2,1-2H3,(H,18,21)
• InChIKey: VYWBFLIWUQKVCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.116023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.35146
• LogD (pH = 7.4): 2.4448645
• Log P: 2.446226
• 摩尔折射率: 92.5654 cm^3
• 极化性: 35.607967 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4