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

• ChemBase编号: 420796
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCC1COCC1
• Canonical SMILES: Cc1nc(NCC2COCC2)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C18H21N3O2/c1-12-20-16-11-23-17-5-3-2-4-14(17)8-15(16)18(21-12)19-9-13-6-7-22-10-13/h2-5,13H,6-11H2,1H3,(H,19,20,21)
• InChIKey: YXUMVPKBVLTGSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4259367
• LogD (pH = 7.4): 2.502048
• Log P: 2.503111
• 摩尔折射率: 90.6805 cm^3
• 极化性: 33.752888 Å^3
• 极化表面积: 56.27 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.56
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 3