4-[(3-chlorophenyl)methyl]-1-(furan-3-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 572535
• 分子式: C17H19ClN2O2
• 平均质量: 318.79796
• 单一同位素质量: 318.11350554
• SMILES: N1(C(=O)CCN(Cc2cocc2)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CCC1=O)Cc1cocc1
• InChI: InChI=1S/C17H19ClN2O2/c18-16-3-1-2-14(10-16)12-20-8-7-19(6-4-17(20)21)11-15-5-9-22-13-15/h1-3,5,9-10,13H,4,6-8,11-12H2
• InChIKey: FPGOZMZQEJKWBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chlorophenyl)methyl]-1-(furan-3-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-chlorophenyl)methyl]-1-(furan-3-ylmethyl)-1,4-diazepan-5-one
• 别名: 4-(3-chlorobenzyl)-1-(3-furylmethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9321662
• LogD (pH = 7.4): 2.380366
• Log P: 2.5672865
• 摩尔折射率: 86.9621 cm^3
• 极化性: 33.547035 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -1.22
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4