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

• ChemBase编号: 375456
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(CN(C(=O)c2c(nccc2)OCC)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C20H29N3O3/c1-4-26-19-16(6-5-10-21-19)20(25)22-11-9-18(24)23(12-15-7-8-15)17(13-22)14(2)3/h5-6,10,14-15,17H,4,7-9,11-13H2,1-3H3
• InChIKey: VXXIHKUWDGMUNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(2-ethoxypyridine-3-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(2-ethoxypyridine-3-carbonyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(2-ethoxypyridin-3-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): 2.1156285
• LogD (pH = 7.4): 2.1156874
• Log P: 2.115688
• 摩尔折射率: 100.0852 cm^3
• 极化性: 38.49348 Å^3
• 极化表面积: 62.74 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: 2.32
• LOG S: -3.8
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6