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

• ChemBase编号: 452282
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)CC2CC2)C(C)C)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H28N2O2S/c1-4-16-9-15(12-24-16)19(23)20-8-7-18(22)21(10-14-5-6-14)17(11-20)13(2)3/h9,12-14,17H,4-8,10-11H2,1-3H3
• InChIKey: USJAXIWPBJGLQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(5-ethylthiophene-3-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(5-ethylthiophene-3-carbonyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(5-ethyl-3-thienyl)carbonyl]-3-isopropyl-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): 3.4106371
• LogD (pH = 7.4): 3.4106379
• Log P: 3.4106379
• 摩尔折射率: 97.4029 cm^3
• 极化性: 37.288853 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.4
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5