2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 326633
• 分子式: C18H23ClN4O2S
• 平均质量: 394.91882
• 单一同位素质量: 394.12302468
• SMILES: c1(n(ccn1)C)SCCNC(=O)CN1Cc2c(OC(C1)C)ccc(c2)Cl
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cc(Cl)cc2)NCCSc1nccn1C
• InChI: InChI=1S/C18H23ClN4O2S/c1-13-10-23(11-14-9-15(19)3-4-16(14)25-13)12-17(24)20-6-8-26-18-21-5-7-22(18)2/h3-5,7,9,13H,6,8,10-12H2,1-2H3,(H,20,24)
• InChIKey: UDEKNQIGUNOGPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.503089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.988464
• LogD (pH = 7.4): 2.4522066
• Log P: 2.4604914
• 摩尔折射率: 105.4979 cm^3
• 极化性: 40.85776 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.45
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6