N-{4-[(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenyl}acetamide

• ChemBase编号: 400050
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CCC1CN(Cc2ccc(cc2)NC(=O)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C21H26N2O3/c1-4-19-14-23(12-16-5-7-18(8-6-16)22-15(2)24)13-17-11-20(25-3)9-10-21(17)26-19/h5-11,19H,4,12-14H2,1-3H3,(H,22,24)
• InChIKey: VCPJKSMALCBCAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1549078
• LogD (pH = 7.4): 2.8580897
• Log P: 3.329056
• 摩尔折射率: 103.9765 cm^3
• 极化性: 39.834938 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -3.39
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3