(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 368683
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1cc2c(OCCCO2)cc1
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H23N3O2/c1-3-7-21-13-16(14(2)20-21)12-19-11-15-5-6-17-18(10-15)23-9-4-8-22-17/h3,5-6,10,13,19H,1,4,7-9,11-12H2,2H3
• InChIKey: ODMNGNYFTAFTKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58765423
• LogD (pH = 7.4): 1.1201559
• Log P: 2.11964
• 摩尔折射率: 102.399 cm^3
• 极化性: 35.125698 Å^3
• 极化表面积: 48.31 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.06
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6