3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]propanamide

• ChemBase编号: 755408
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: n1(nc(cn1)CNC(=O)CCN1Cc2c(OC(C1)C)cc(cc2)OC)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C23H27N5O3/c1-17-15-27(16-18-8-9-21(30-2)12-22(18)31-17)11-10-23(29)24-13-19-14-25-28(26-19)20-6-4-3-5-7-20/h3-9,12,14,17H,10-11,13,15-16H2,1-2H3,(H,24,29)
• InChIKey: IRVHKBXPVUBBPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2-phenyl-1,2,3-triazol-4-yl)methyl]propanamide
• 别名: 3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.795806
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.498037
• LogD (pH = 7.4): 1.2605666
• Log P: 1.8515
• 摩尔折射率: 129.1798 cm^3
• 极化性: 46.032803 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.77
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6