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

• ChemBase编号: 698803
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: N1(C(CN(C(=O)CCNC(=O)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H30FN3O2/c1-15(2)19-14-24(20(26)9-10-22-16(3)25)12-4-11-23(19)13-17-5-7-18(21)8-6-17/h5-8,15,19H,4,9-14H2,1-3H3,(H,22,25)
• InChIKey: KKFIJBKOLZWJHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.952345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.050781
• LogD (pH = 7.4): 0.72276545
• Log P: 1.6271179
• 摩尔折射率: 100.9211 cm^3
• 极化性: 38.98481 Å^3
• 极化表面积: 52.65 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: 1.95
• LOG S: -3.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6