N-(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-yl)acetamide

• ChemBase编号: 591738
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H22N4O2/c1-12-20-17-11-25-18-6-4-3-5-14(18)9-16(17)19(21-12)23-8-7-15(10-23)22-13(2)24/h3-6,15H,7-11H2,1-2H3,(H,22,24)
• InChIKey: YHSKMTWHUUQKOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.105576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.160929
• LogD (pH = 7.4): 2.2191126
• Log P: 2.2199073
• 摩尔折射率: 96.2818 cm^3
• 极化性: 36.11639 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 1.63
• LOG S: -4.17
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2