4-[(4-fluorophenyl)methyl]-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 546023
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: C(=O)(N1CCN(Cc2ccc(F)cc2)CCC1)Nc1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Cc2c(O1)ccc(c2)NC(=O)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O2/c1-16-13-18-14-20(7-8-21(18)28-16)24-22(27)26-10-2-9-25(11-12-26)15-17-3-5-19(23)6-4-17/h3-8,14,16H,2,9-13,15H2,1H3,(H,24,27)
• InChIKey: QGEFJGCSXJZIMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,4-diazepane-1-carboxamide
• 别名: 4-(4-fluorobenzyl)-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.997023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5635319
• LogD (pH = 7.4): 3.1271086
• Log P: 3.3978095
• 摩尔折射率: 109.3272 cm^3
• 极化性: 40.988907 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.62
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3