N-ethyl-5-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 588553
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c12c(OCCCN(C1)Cc1cnc(nc1)NCC)c(OC)ccc2
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C18H24N4O2/c1-3-19-18-20-10-14(11-21-18)12-22-8-5-9-24-17-15(13-22)6-4-7-16(17)23-2/h4,6-7,10-11H,3,5,8-9,12-13H2,1-2H3,(H,19,20,21)
• InChIKey: SHRWELAXKYVARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]pyrimidin-2-amine
• 别名: N-ethyl-5-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.006992
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.21871856
• LogD (pH = 7.4): 1.6298716
• Log P: 1.7970697
• 摩尔折射率: 96.5888 cm^3
• 极化性: 36.148663 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.23
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5