5-{[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 614237
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1oc(C(=O)NC)cc1)CC1CC1
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H29N3O3/c1-13(2)16-12-21(9-8-18(23)22(16)10-14-4-5-14)11-15-6-7-17(25-15)19(24)20-3/h6-7,13-14,16H,4-5,8-12H2,1-3H3,(H,20,24)
• InChIKey: GXEVHAXMPTVPRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.50216764
• LogD (pH = 7.4): 1.0096718
• Log P: 1.2377348
• 摩尔折射率: 96.6312 cm^3
• 极化性: 37.10677 Å^3
• 极化表面积: 65.79 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: 1
• Log P: 1.32
• LOG S: -2.86
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6