N,N-dimethyl-2-(4-{[4-(5-methylfuran-2-yl)phenyl]methyl}-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 590422
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(oc(cc1)C)c1ccc(CN2CCN(CC(=O)N(C)C)CCC2)cc1
• Canonical SMILES: Cc1ccc(o1)c1ccc(cc1)CN1CCCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C21H29N3O2/c1-17-5-10-20(26-17)19-8-6-18(7-9-19)15-23-11-4-12-24(14-13-23)16-21(25)22(2)3/h5-10H,4,11-16H2,1-3H3
• InChIKey: YTANGUFRJKQNJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(4-{[4-(5-methylfuran-2-yl)phenyl]methyl}-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N,N-dimethyl-2-(4-{[4-(5-methylfuran-2-yl)phenyl]methyl}-1,4-diazepan-1-yl)acetamide
• 别名: N,N-dimethyl-2-{4-[4-(5-methyl-2-furyl)benzyl]-1,4-diazepan-1-yl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1839219
• LogD (pH = 7.4): 0.5557561
• Log P: 1.8471481
• 摩尔折射率: 105.8932 cm^3
• 极化性: 41.87879 Å^3
• 极化表面积: 39.93 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: 2.55
• LOG S: -3.97
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 5