3-methoxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrazin-2-amine

• ChemBase编号: 756036
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(c(nccn1)OC)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNc1nccnc1OC
• InChI: InChI=1S/C16H19N3O3/c1-20-13-4-3-12-7-11(10-22-14(12)8-13)9-19-15-16(21-2)18-6-5-17-15/h3-6,8,11H,7,9-10H2,1-2H3,(H,17,19)
• InChIKey: OXHRMVCPCUJECN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrazin-2-amine
• IUPAC传统名: 3-methoxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrazin-2-amine
• 别名: 3-methoxy-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 16.635988
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6726311
• LogD (pH = 7.4): 1.6727103
• Log P: 1.6727114
• 摩尔折射率: 83.9634 cm^3
• 极化性: 31.564508 Å^3
• 极化表面积: 65.5 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: 2.96
• LOG S: -3.93
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 5