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

• ChemBase编号: 543182
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1)C
• InChI: InChI=1S/C19H30N4O2S/c1-13(2)16-10-22(8-7-18(24)23(16)9-14-5-6-14)19(25)15-12-26-17(20-15)11-21(3)4/h12-14,16H,5-11H2,1-4H3
• InChIKey: FDICPWKCNSIKGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-({2-[(dimethylamino)methyl]-1,3-thiazol-4-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): 0.81982785
• LogD (pH = 7.4): 1.5723504
• Log P: 1.5989727
• 摩尔折射率: 103.4229 cm^3
• 极化性: 39.8805 Å^3
• 极化表面积: 56.75 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: 0.87
• LOG S: -2.7
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6