2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(pyrrolidin-1-yl)pyrazine

• ChemBase编号: 441822
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(nccn1)CC1Cc2c(OC1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1nccnc1N1CCCC1
• InChI: InChI=1S/C19H23N3O2/c1-23-16-5-4-15-10-14(13-24-18(15)12-16)11-17-19(21-7-6-20-17)22-8-2-3-9-22/h4-7,12,14H,2-3,8-11,13H2,1H3
• InChIKey: URQKMHSODPOPSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6324472
• LogD (pH = 7.4): 2.6325743
• Log P: 2.632576
• 摩尔折射率: 93.6081 cm^3
• 极化性: 35.58351 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.37
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4