N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase编号: 532910
• 分子式: C27H31FN2O4
• 平均质量: 466.5444432
• 单一同位素质量: 466.2267857
• SMILES: c12c(CN(CCC(=O)NCCC(c3occc3)c3ccc(cc3)F)CC(O1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NCCC(c1ccco1)c1ccc(cc1)F
• InChI: InChI=1S/C27H31FN2O4/c1-19-17-30(18-21-7-10-23(32-2)16-26(21)34-19)14-12-27(31)29-13-11-24(25-4-3-15-33-25)20-5-8-22(28)9-6-20/h3-10,15-16,19,24H,11-14,17-18H2,1-2H3,(H,29,31)
• InChIKey: VBPXCVHWHAIKRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.698259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5541835
• LogD (pH = 7.4): 3.3129828
• Log P: 3.9796004
• 摩尔折射率: 128.7763 cm^3
• 极化性: 49.650352 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.96
• LOG S: -6.19
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 8