1-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 547363
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: N1(CC(=O)N2Cc3c(OCCC2)c(OC)ccc3)C(=O)CCc2c1cccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C22H24N2O4/c1-27-19-9-4-7-17-14-23(12-5-13-28-22(17)19)21(26)15-24-18-8-3-2-6-16(18)10-11-20(24)25/h2-4,6-9H,5,10-15H2,1H3
• InChIKey: KJXXTSDPUHETLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]-3,4-dihydroquinolin-2-one
• 别名: 1-[2-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-2-oxoethyl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.236261
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7966431
• LogD (pH = 7.4): 1.7966431
• Log P: 1.7966431
• 摩尔折射率: 105.4374 cm^3
• 极化性: 40.638855 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.74
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3