N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 455943
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCC1(CC1)Cn1cncc1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C17H19N3O3/c21-16(15-9-22-13-3-1-2-4-14(13)23-15)19-10-17(5-6-17)11-20-8-7-18-12-20/h1-4,7-8,12,15H,5-6,9-11H2,(H,19,21)
• InChIKey: PLDWXRUOIAFABN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.81844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5355468
• LogD (pH = 7.4): 0.9997949
• Log P: 1.0678873
• 摩尔折射率: 83.3272 cm^3
• 极化性: 32.593925 Å^3
• 极化表面积: 65.38 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: 1
• Log P: 0.48
• LOG S: -1.9
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5