N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 439605
• 分子式: C27H27ClN4O3
• 平均质量: 490.98128
• 单一同位素质量: 490.17716842
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)CN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)NCCc2[nH]c3c(n2)cc(cc3)Cl)Cc2c(O1)cccc2
• InChI: InChI=1S/C27H27ClN4O3/c1-34-24-9-5-3-7-20(24)25-16-32(15-18-6-2-4-8-23(18)35-25)17-27(33)29-13-12-26-30-21-11-10-19(28)14-22(21)31-26/h2-11,14,25H,12-13,15-17H2,1H3,(H,29,33)(H,30,31)
• InChIKey: OHEOCLLOXGXPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.70413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7795131
• LogD (pH = 7.4): 3.9652333
• Log P: 4.0316873
• 摩尔折射率: 134.9987 cm^3
• 极化性: 53.78047 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 4.92
• LOG S: -6.26
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6