N-cyclopropyl-3-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}propanamide

• ChemBase编号: 816445
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCC(=O)NC1CC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CC1)CCN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H30FN3O2/c1-15(2)19-14-24(11-9-20(26)23-18-7-8-18)12-10-21(27)25(19)13-16-3-5-17(22)6-4-16/h3-6,15,18-19H,7-14H2,1-2H3,(H,23,26)
• InChIKey: IGVAXQZXTBONPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}propanamide
• 别名: N-cyclopropyl-3-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.712857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.834634
• LogD (pH = 7.4): 0.8890122
• Log P: 2.1425893
• 摩尔折射率: 103.3762 cm^3
• 极化性: 40.099785 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.77
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7