2-{2-chloro-4-[(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)methyl]phenoxy}acetamide

• ChemBase编号: 439949
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: N1(Cc2cc(c(OCC(=O)N)cc2)Cl)CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)Cc1ccc(c(c1)Cl)OCC(=O)N
• InChI: InChI=1S/C20H23ClN2O3/c1-25-17-4-3-15-6-8-23(9-7-16(15)11-17)12-14-2-5-19(18(21)10-14)26-13-20(22)24/h2-5,10-11H,6-9,12-13H2,1H3,(H2,22,24)
• InChIKey: BFHQNPXTLJEQIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-chloro-4-[(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)methyl]phenoxy}acetamide
• IUPAC传统名: 2-{2-chloro-4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]phenoxy}acetamide
• 别名: 2-{2-chloro-4-[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.392445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17790225
• LogD (pH = 7.4): 1.9473274
• Log P: 2.9274082
• 摩尔折射率: 102.9159 cm^3
• 极化性: 39.74308 Å^3
• 极化表面积: 64.79 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: 3.13
• LOG S: -4.61
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 6