3-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(pyrrolidin-1-yl)pyridazine

• ChemBase编号: 349847
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(c2cc(nnc2)CC2Cc3c(OC2)cc(cc3)OC)CCCC1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1nncc(c1)N1CCCC1
• InChI: InChI=1S/C19H23N3O2/c1-23-18-5-4-15-8-14(13-24-19(15)11-18)9-16-10-17(12-20-21-16)22-6-2-3-7-22/h4-5,10-12,14H,2-3,6-9,13H2,1H3
• InChIKey: OTUGNHUOMGPWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(pyrrolidin-1-yl)pyridazine
• IUPAC传统名: 3-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(pyrrolidin-1-yl)pyridazine
• 别名: 3-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-pyrrolidin-1-ylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8459181
• LogD (pH = 7.4): 2.1508572
• Log P: 2.2760208
• 摩尔折射率: 95.3148 cm^3
• 极化性: 35.586964 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: 2.36
• LOG S: -3.59
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4