N-ethyl-3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-N-(2-methylphenyl)propanamide

• ChemBase编号: 836116
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(N1CCN(CCC(=O)N(c2c(C)cccc2)CC)CCC1)c1occc1
• Canonical SMILES: CCN(c1ccccc1C)C(=O)CCN1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C22H29N3O3/c1-3-25(19-9-5-4-8-18(19)2)21(26)11-14-23-12-7-13-24(16-15-23)22(27)20-10-6-17-28-20/h4-6,8-10,17H,3,7,11-16H2,1-2H3
• InChIKey: LBKCZXOZEGVNTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-N-(2-methylphenyl)propanamide
• IUPAC传统名: N-ethyl-3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-N-(2-methylphenyl)propanamide
• 别名: N-ethyl-3-[4-(2-furoyl)-1,4-diazepan-1-yl]-N-(2-methylphenyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.12620297
• LogD (pH = 7.4): 1.5975815
• Log P: 2.1221576
• 摩尔折射率: 110.2032 cm^3
• 极化性: 41.80346 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 19.852547

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.04
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 6