4-[3-(methoxymethyl)pyrrolidin-1-yl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 462048
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H23N3O2/c1-13-20-17-12-24-18-6-4-3-5-15(18)9-16(17)19(21-13)22-8-7-14(10-22)11-23-2/h3-6,14H,7-12H2,1-2H3
• InChIKey: VNANBCXGAWIWQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(methoxymethyl)pyrrolidin-1-yl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC传统名: 4-[3-(methoxymethyl)pyrrolidin-1-yl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• 别名: 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.088547
• LogD (pH = 7.4): 3.1480875
• Log P: 3.1489024
• 摩尔折射率: 94.9153 cm^3
• 极化性: 35.592754 Å^3
• 极化表面积: 47.48 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -4.33
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3