N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[(3-phenyloxolan-3-yl)methyl]cyclopropanamine

• ChemBase编号: 418919
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(n(ccn1)C)CN(C1CC1)CC1(c2ccccc2)COCC1
• Canonical SMILES: Cn1ccnc1CN(C1CC1)CC1(COCC1)c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-21-11-10-20-18(21)13-22(17-7-8-17)14-19(9-12-23-15-19)16-5-3-2-4-6-16/h2-6,10-11,17H,7-9,12-15H2,1H3
• InChIKey: QPIMPFQQWJYZOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[(3-phenyloxolan-3-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-N-[(3-phenyloxolan-3-yl)methyl]cyclopropanamine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[(3-phenyltetrahydrofuran-3-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21357024
• LogD (pH = 7.4): 1.7868649
• Log P: 2.20351
• 摩尔折射率: 92.022 cm^3
• 极化性: 35.75661 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.23
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6