N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

• ChemBase编号: 545177
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)C(Oc1cc2c(cc1)CCCC2)CC
• Canonical SMILES: CCC(C(=O)NCC1(CC1)Cn1cncc1)Oc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C22H29N3O2/c1-2-20(27-19-8-7-17-5-3-4-6-18(17)13-19)21(26)24-14-22(9-10-22)15-25-12-11-23-16-25/h7-8,11-13,16,20H,2-6,9-10,14-15H2,1H3,(H,24,26)
• InChIKey: XNXLIFMJPLJPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

理论计算性质

JChem

• Acid pKa: 15.189298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1963277
• LogD (pH = 7.4): 3.6605773
• Log P: 3.728668
• 摩尔折射率: 105.5878 cm^3
• 极化性: 40.946407 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.06
• LOG S: -5.34
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8