6-[(cyclopropylmethyl)amino]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase编号: 318841
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCC1CC1
• Canonical SMILES: O=c1[nH]c(NCC2CC2)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C16H17N3O2/c20-15-12-7-11-3-1-2-4-14(11)21-9-13(12)18-16(19-15)17-8-10-5-6-10/h1-4,10H,5-9H2,(H2,17,18,19,20)
• InChIKey: WMMWEZYTMNQQQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(cyclopropylmethyl)amino]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC传统名: 6-[(cyclopropylmethyl)amino]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• 别名: 2-[(cyclopropylmethyl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.020968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7177148
• LogD (pH = 7.4): 1.752925
• Log P: 1.7627156
• 摩尔折射率: 79.4829 cm^3
• 极化性: 30.067196 Å^3
• 极化表面积: 62.72 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: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.21
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3