N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)oxane-4-carboxamide

• ChemBase编号: 783673
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C15H23N3O2/c1-12-16-6-7-18(12)11-15(4-5-15)10-17-14(19)13-2-8-20-9-3-13/h6-7,13H,2-5,8-11H2,1H3,(H,17,19)
• InChIKey: GIGUVIHGKMZYEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)oxane-4-carboxamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)oxane-4-carboxamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.677741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.80005974
• LogD (pH = 7.4): -0.031063998
• Log P: 0.21229416
• 摩尔折射率: 76.317 cm^3
• 极化性: 29.62021 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.05
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5