5-(1H-imidazol-1-ylmethyl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)furan-2-carboxamide

• ChemBase编号: 718689
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: C(=O)(c1oc(cc1)Cn1cncc1)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C20H21N3O2/c1-22(18-8-4-6-15-5-2-3-7-17(15)18)20(24)19-10-9-16(25-19)13-23-12-11-21-14-23/h2-3,5,7,9-12,14,18H,4,6,8,13H2,1H3
• InChIKey: KGQSNTQUKBJYJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)furan-2-carboxamide
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)furan-2-carboxamide
• 别名: 5-(1H-imidazol-1-ylmethyl)-N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2682552
• LogD (pH = 7.4): 2.7328403
• Log P: 2.7944312
• 摩尔折射率: 96.4567 cm^3
• 极化性: 36.194683 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.73
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4