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

• ChemBase编号: 409853
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)C1OCCNC1
• Canonical SMILES: O=C(C1OCCNC1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C14H22N4O2/c1-11-16-4-6-18(11)10-14(2-3-14)9-17-13(19)12-8-15-5-7-20-12/h4,6,12,15H,2-3,5,7-10H2,1H3,(H,17,19)
• InChIKey: PZBYLMMOOGSUDZ-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)morpholine-2-carboxamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)morpholine-2-carboxamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.145135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9128263
• LogD (pH = 7.4): -1.4473554
• Log P: -0.7068052
• 摩尔折射率: 74.5204 cm^3
• 极化性: 29.313501 Å^3
• 极化表面积: 68.18 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: 2
• Log P: -1.82
• LOG S: -0.99
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5