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

• ChemBase编号: 833064
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCCCC(=O)NC
• Canonical SMILES: CNC(=O)CCCNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H22N4O2/c1-12-21-15-11-24-16-7-4-3-6-13(16)10-14(15)18(22-12)20-9-5-8-17(23)19-2/h3-4,6-7H,5,8-11H2,1-2H3,(H,19,23)(H,20,21,22)
• InChIKey: QHUQNZPYRSDGRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.238872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8907297
• LogD (pH = 7.4): 1.9673808
• Log P: 1.9684516
• 摩尔折射率: 94.3447 cm^3
• 极化性: 35.002342 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -4.02
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5