N-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 399188
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1nc(NCc2ccc3c(c2)OCO3)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C21H19N3O3/c1-13-23-17-11-25-18-5-3-2-4-15(18)9-16(17)21(24-13)22-10-14-6-7-19-20(8-14)27-12-26-19/h2-8H,9-12H2,1H3,(H,22,23,24)
• InChIKey: RSHPHDIEFIAYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.976732
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.876751
• LogD (pH = 7.4): 3.9474769
• Log P: 3.9484577
• 摩尔折射率: 102.4663 cm^3
• 极化性: 38.479214 Å^3
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.89
• LOG S: -6.27
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 3