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

• ChemBase编号: 764896
• 分子式: C18H28FN3O3S
• 平均质量: 385.4966232
• 单一同位素质量: 385.18354099
• SMILES: S(=O)(=O)(NCC(=O)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)CNS(=O)(=O)C)C
• InChI: InChI=1S/C18H28FN3O3S/c1-14(2)17-13-22(18(23)11-20-26(3,24)25)10-4-9-21(17)12-15-5-7-16(19)8-6-15/h5-8,14,17,20H,4,9-13H2,1-3H3
• InChIKey: XSBVVTWWKDGYSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.976316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7697537
• LogD (pH = 7.4): 0.003270353
• Log P: 0.7794719
• 摩尔折射率: 99.8227 cm^3
• 极化性: 39.44714 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.62
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5