N-(1,4-dioxan-2-ylmethyl)-N-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: 643692
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c12c(N(CC3OCCOC3)C)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CN(c1ncnc2c1Cc1ccccc1OC2)CC1COCCO1
• InChI: InChI=1S/C18H21N3O3/c1-21(9-14-10-22-6-7-23-14)18-15-8-13-4-2-3-5-17(13)24-11-16(15)19-12-20-18/h2-5,12,14H,6-11H2,1H3
• InChIKey: UVNKBVCZSDDOSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N-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-(1,4-dioxan-2-ylmethyl)-N-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-(1,4-dioxan-2-ylmethyl)-N-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3069043
• LogD (pH = 7.4): 2.3132682
• Log P: 2.31335
• 摩尔折射率: 91.4854 cm^3
• 极化性: 34.53394 Å^3
• 极化表面积: 56.71 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: 0
• Log P: 1.67
• LOG S: -4.12
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 3