N-cyclopropyl-2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}acetamide

• ChemBase编号: 706476
• 分子式: C20H30FN3O
• 平均质量: 347.4701032
• 单一同位素质量: 347.23729082
• SMILES: N1(C(CN(CC(=O)NC2CC2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CC1)CN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H30FN3O/c1-15(2)19-13-23(14-20(25)22-18-8-9-18)10-3-11-24(19)12-16-4-6-17(21)7-5-16/h4-7,15,18-19H,3,8-14H2,1-2H3,(H,22,25)
• InChIKey: GBYICJXNZHCZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}acetamide
• 别名: N-cyclopropyl-2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.57192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6115782
• LogD (pH = 7.4): 1.0913953
• Log P: 2.6287754
• 摩尔折射率: 99.1617 cm^3
• 极化性: 38.56022 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6