N5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase编号: 448817
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nc2c(cn1)C(NCc1cc3c(OCCO3)cc1)CCC2)N(C)C
• Canonical SMILES: CN(c1ncc2c(n1)CCCC2NCc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H24N4O2/c1-23(2)19-21-12-14-15(4-3-5-16(14)22-19)20-11-13-6-7-17-18(10-13)25-9-8-24-17/h6-7,10,12,15,20H,3-5,8-9,11H2,1-2H3
• InChIKey: GPWZUEPMZLPXME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• 别名: N~5~-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydro-2,5-quinazolinediamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.30904475
• LogD (pH = 7.4): 1.3647044
• Log P: 2.4952288
• 摩尔折射率: 97.6729 cm^3
• 极化性: 37.18285 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.71
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 3