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

• ChemBase编号: 368832
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CN1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C19H26N2O5/c1-13(2)15-12-26-19(23)21(15)11-17(22)20-8-5-9-25-18-14(10-20)6-4-7-16(18)24-3/h4,6-7,13,15H,5,8-12H2,1-3H3/t15-/m1/s1
• InChIKey: FWPDBZHEOWGLLI-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.32754
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5848584
• LogD (pH = 7.4): 1.5848584
• Log P: 1.5848584
• 摩尔折射率: 95.4639 cm^3
• 极化性: 37.318783 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.08
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4