4-(cyclopropylmethyl)-1-(5-ethoxyfuran-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 314391
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(CN(C(=O)c2oc(cc2)OCC)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CCOc1ccc(o1)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H28N2O4/c1-4-24-18-8-7-16(25-18)19(23)20-10-9-17(22)21(11-14-5-6-14)15(12-20)13(2)3/h7-8,13-15H,4-6,9-12H2,1-3H3
• InChIKey: GWHFQWIWLAEAPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(5-ethoxyfuran-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(5-ethoxyfuran-2-carbonyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-(5-ethoxy-2-furoyl)-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8884401
• LogD (pH = 7.4): 1.8884407
• Log P: 1.8884407
• 摩尔折射率: 93.5728 cm^3
• 极化性: 36.286934 Å^3
• 极化表面积: 62.99 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: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.49
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6