2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 601281
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1([nH]c(=O)c2c(n1)CCNCC2)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)c1nc2CCNCCc2c(=O)[nH]1
• InChI: InChI=1S/C19H24N4O3/c1-25-16-5-2-4-13-12-23(10-3-11-26-17(13)16)19-21-15-7-9-20-8-6-14(15)18(24)22-19/h2,4-5,20H,3,6-12H2,1H3,(H,21,22,24)
• InChIKey: GKFFIQWWPCFSTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 8.789055
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7053506
• LogD (pH = 7.4): -1.5693808
• Log P: -0.40245026
• 摩尔折射率: 99.939 cm^3
• 极化性: 37.802315 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.99
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 2