4-(cyclopropylmethyl)-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 708594
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C20H31N3O2S/c1-12(2)16-11-22(9-8-17(24)23(16)10-15-6-7-15)20(25)18-14(5)21-19(26-18)13(3)4/h12-13,15-16H,6-11H2,1-5H3
• InChIKey: ITZYCFGQDRTXQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-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): 2.8289
• LogD (pH = 7.4): 2.828955
• Log P: 2.8289557
• 摩尔折射率: 103.9429 cm^3
• 极化性: 40.02966 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.85
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5