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

• ChemBase编号: 413414
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)CC2CC2)C(C)C)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1)C
• InChI: InChI=1S/C19H29N3O3/c1-5-15-18(13(4)25-20-15)19(24)21-9-8-17(23)22(10-14-6-7-14)16(11-21)12(2)3/h12,14,16H,5-11H2,1-4H3
• InChIKey: KRTTZAMLKBRQDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-3-isopropyl-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): 1.9357716
• LogD (pH = 7.4): 1.935779
• Log P: 1.9357791
• 摩尔折射率: 96.5269 cm^3
• 极化性: 36.404408 Å^3
• 极化表面积: 66.65 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: 1.31
• LOG S: -2.85
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5