[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl][(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]methylamine

• ChemBase编号: 316478
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(noc1CN(Cc1c(cc2c(c1)OCCCO2)OC)C)C1CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C18H23N3O4/c1-21(11-17-19-18(20-25-17)12-4-5-12)10-13-8-15-16(9-14(13)22-2)24-7-3-6-23-15/h8-9,12H,3-7,10-11H2,1-2H3
• InChIKey: FAJVKXNQXPDJQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl][(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]methylamine
• IUPAC传统名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl][(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]methylamine
• 别名: 1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8167692
• LogD (pH = 7.4): 2.1498833
• Log P: 2.1563187
• 摩尔折射率: 93.466 cm^3
• 极化性: 35.500706 Å^3
• 极化表面积: 69.85 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: 7
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.18
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 6