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

• ChemBase编号: 834163
• 分子式: C20H30N2O2S
• 平均质量: 362.5294
• 单一同位素质量: 362.20279921
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)CC2CC2)C(C)C)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C20H30N2O2S/c1-4-5-17-10-16(13-25-17)20(24)21-9-8-19(23)22(11-15-6-7-15)18(12-21)14(2)3/h10,13-15,18H,4-9,11-12H2,1-3H3
• InChIKey: IKDWITQHJXIGAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-(5-propylthiophene-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(5-propylthiophene-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(5-propyl-3-thienyl)carbonyl]-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): 3.8552058
• LogD (pH = 7.4): 3.8552065
• Log P: 3.8552065
• 摩尔折射率: 102.0039 cm^3
• 极化性: 39.12641 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.95
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6