N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 497187
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: Cn1ccnc1CN(C1CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H21N3O2/c1-19-7-6-18-17(19)12-20(14-3-4-14)11-13-2-5-15-16(10-13)22-9-8-21-15/h2,5-7,10,14H,3-4,8-9,11-12H2,1H3
• InChIKey: QJLDOWQJCGWDHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.70878124
• LogD (pH = 7.4): 1.7232287
• Log P: 1.7961853
• 摩尔折射率: 84.5604 cm^3
• 极化性: 32.804028 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 1.87
• LOG S: -1.97
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5