1-[(5-ethylpyridin-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 432375
• 分子式: C23H30FN3O
• 平均质量: 383.5022032
• 单一同位素质量: 383.23729082
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1ncc(cc1)CC)Cc1ccc(F)cc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H30FN3O/c1-4-18-7-10-21(25-13-18)15-26-12-11-23(28)27(22(16-26)17(2)3)14-19-5-8-20(24)9-6-19/h5-10,13,17,22H,4,11-12,14-16H2,1-3H3
• InChIKey: ZDDUJCBGESMWND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[(5-ethyl-2-pyridinyl)methyl]-4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4852512
• LogD (pH = 7.4): 3.9143405
• Log P: 4.091558
• 摩尔折射率: 110.2378 cm^3
• 极化性: 42.694252 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.78
• LOG S: -3.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6