2-(4-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}morpholin-2-yl)ethan-1-amine

• ChemBase编号: 767541
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(OCC1)CCN
• Canonical SMILES: NCCC1OCCN(C1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H24N4O2/c1-13-21-17-12-25-18-5-3-2-4-14(18)10-16(17)19(22-13)23-8-9-24-15(11-23)6-7-20/h2-5,15H,6-12,20H2,1H3
• InChIKey: NQHKRWGBDPECNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0281115
• LogD (pH = 7.4): -0.38258767
• Log P: 2.2234948
• 摩尔折射率: 97.8815 cm^3
• 极化性: 37.12043 Å^3
• 极化表面积: 73.5 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: 1
• Log P: 1.04
• LOG S: -2.67
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 3