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

• ChemBase编号: 584753
• 分子式: C16H22FN3O3
• 平均质量: 323.3625832
• 单一同位素质量: 323.1645198
• SMILES: N1(C(=O)CNC(=O)OC)CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C16H22FN3O3/c1-23-16(22)18-11-15(21)20-8-4-7-19(9-10-20)12-13-5-2-3-6-14(13)17/h2-3,5-6H,4,7-12H2,1H3,(H,18,22)
• InChIKey: DHXFKFPLKMSRQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.14687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.95626485
• LogD (pH = 7.4): 0.50860524
• Log P: 0.7053261
• 摩尔折射率: 84.4309 cm^3
• 极化性: 32.37014 Å^3
• 极化表面积: 61.88 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: 1.35
• LOG S: -2.71
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5