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

• ChemBase编号: 766521
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)CN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccccc1)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C27H28N4O2/c1-30-23-13-7-6-12-22(23)29-26(30)15-16-28-27(32)19-31-17-21-11-5-8-14-24(21)33-25(18-31)20-9-3-2-4-10-20/h2-14,25H,15-19H2,1H3,(H,28,32)
• InChIKey: MZLAVFIYSQLCJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.453347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2378092
• LogD (pH = 7.4): 3.6809447
• Log P: 3.8089898
• 摩尔折射率: 128.6274 cm^3
• 极化性: 51.196335 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: 4.08
• LOG S: -5.88
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6