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

• ChemBase编号: 727097
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(N3CC(CN(C)C)COCC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CN(CC1COCCN(C1)c1ncnc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C20H26N4O2/c1-23(2)10-15-11-24(7-8-25-12-15)20-17-9-16-5-3-4-6-19(16)26-13-18(17)21-14-22-20/h3-6,14-15H,7-13H2,1-2H3
• InChIKey: SSDYAQLTTWYMLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9641473
• LogD (pH = 7.4): 0.4591617
• Log P: 2.3729887
• 摩尔折射率: 103.3482 cm^3
• 极化性: 39.03778 Å^3
• 极化表面积: 50.72 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: 5
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.04
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 3