3-chloro-N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}thiophene-2-carboxamide

• ChemBase编号: 743622
• 分子式: C23H23ClN2O3S
• 平均质量: 442.95832
• 单一同位素质量: 442.11179129
• SMILES: c1(c(ccs1)Cl)C(=O)NCCN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CCNC(=O)c2sccc2Cl)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H23ClN2O3S/c1-28-20-9-5-3-7-17(20)21-15-26(14-16-6-2-4-8-19(16)29-21)12-11-25-23(27)22-18(24)10-13-30-22/h2-10,13,21H,11-12,14-15H2,1H3,(H,25,27)
• InChIKey: HVLDBZGHXOAWTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}thiophene-2-carboxamide
• 别名: 3-chloro-N-{2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.970827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3200195
• LogD (pH = 7.4): 4.5145907
• Log P: 4.6049786
• 摩尔折射率: 119.5997 cm^3
• 极化性: 46.11593 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.51
• LOG S: -5.95
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5