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

• ChemBase编号: 424113
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)CC2CC2)C(C)C)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C17H26N4O2S/c1-4-13-16(24-19-18-13)17(23)20-8-7-15(22)21(9-12-5-6-12)14(10-20)11(2)3/h11-12,14H,4-10H2,1-3H3
• InChIKey: YEXGHIYAUVMKHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0928488
• LogD (pH = 7.4): 2.0928495
• Log P: 2.0928495
• 摩尔折射率: 94.0173 cm^3
• 极化性: 35.62502 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 1.56
• LOG S: -3.09
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5