(2R)-3-methyl-2-({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: 834819
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N[C@@H](C(=O)N)C(C)C
• Canonical SMILES: Cc1nc2COc3c(Cc2c(n1)N[C@@H](C(=O)N)C(C)C)cccc3
• InChI: InChI=1S/C18H22N4O2/c1-10(2)16(17(19)23)22-18-13-8-12-6-4-5-7-15(12)24-9-14(13)20-11(3)21-18/h4-7,10,16H,8-9H2,1-3H3,(H2,19,23)(H,20,21,22)/t16-/m1/s1
• InChIKey: UBDJSJWIFWYIKZ-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-methyl-2-({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: (2R)-3-methyl-2-({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~2~-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)-D-valinamide

理论计算性质

JChem

• Acid pKa: 15.071483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6041093
• LogD (pH = 7.4): 2.6655476
• Log P: 2.6663902
• 摩尔折射率: 93.4831 cm^3
• 极化性: 35.002064 Å^3
• 极化表面积: 90.13 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: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.99
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 4