N-ethyl-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}piperazin-1-yl)acetamide

• ChemBase编号: 500580
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H27N5O2/c1-3-22-20(27)13-25-8-10-26(11-9-25)21-17-12-16-6-4-5-7-19(16)28-14-18(17)23-15(2)24-21/h4-7H,3,8-14H2,1-2H3,(H,22,27)
• InChIKey: XOFYFUSKJSJKEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-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}piperazin-1-yl)acetamide
• IUPAC传统名: N-ethyl-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}piperazin-1-yl)acetamide
• 别名: N-ethyl-2-[4-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.918739
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7055556
• LogD (pH = 7.4): 2.3108456
• Log P: 2.3262892
• 摩尔折射率: 109.9238 cm^3
• 极化性: 41.323 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -4.91
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4