N,N-dimethyl-1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}pyrrolidin-3-amine

• ChemBase编号: 735727
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)c1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C19H24N4O/c1-13-20-17-12-24-18-7-5-4-6-14(18)10-16(17)19(21-13)23-9-8-15(11-23)22(2)3/h4-7,15H,8-12H2,1-3H3
• InChIKey: ZLWHWVHZMIXLCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21410698
• LogD (pH = 7.4): 1.4622749
• Log P: 3.1424174
• 摩尔折射率: 96.9073 cm^3
• 极化性: 36.42795 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.08
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2