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

• ChemBase编号: 732718
• 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)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(c1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C18H22N4O2/c1-12-20-15-11-24-16-7-5-4-6-13(16)10-14(15)18(21-12)22(3)9-8-17(23)19-2/h4-7H,8-11H2,1-3H3,(H,19,23)
• InChIKey: PXEVCNRXJPOYJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[methyl({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]propanamide
• IUPAC传统名: N-methyl-3-[methyl({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]propanamide
• 别名: N~1~,N~3~-dimethyl-N~3~-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)-beta-alaninamide

理论计算性质

JChem

• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.258434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2760928
• LogD (pH = 7.4): 2.3390782
• Log P: 2.3399436
• 摩尔折射率: 93.8245 cm^3
• 极化性: 35.001915 Å^3

Provided by Chembridge

• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.77