N-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanamide

• ChemBase编号: 342601
• 分子式: C27H29FN2O4
• 平均质量: 464.5285632
• 单一同位素质量: 464.21113564
• SMILES: C1(Oc2c(CN(C1)CCC(=O)NCc1cc(c(cc1)OC)OC)cccc2)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)CCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C27H29FN2O4/c1-32-24-12-11-19(15-25(24)33-2)16-29-27(31)13-14-30-17-20-7-3-6-10-23(20)34-26(18-30)21-8-4-5-9-22(21)28/h3-12,15,26H,13-14,16-18H2,1-2H3,(H,29,31)
• InChIKey: WNEYHYXCLMQDLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
• 别名: N-(3,4-dimethoxybenzyl)-3-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.687483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6171649
• LogD (pH = 7.4): 3.3774383
• Log P: 4.0532484
• 摩尔折射率: 128.636 cm^3
• 极化性: 49.76873 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.58
• LOG S: -4.94
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6