2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]morpholin-3-yl}-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase编号: 754720
• 分子式: C21H30N2O3S
• 平均质量: 390.5395
• 单一同位素质量: 390.19771383
• SMILES: C(=O)(CC1N(Cc2c(cc3c(c2)CCC3)OC)CCOC1)N1CCSCC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCOCC1CC(=O)N1CCSCC1
• InChI: InChI=1S/C21H30N2O3S/c1-25-20-12-17-4-2-3-16(17)11-18(20)14-23-5-8-26-15-19(23)13-21(24)22-6-9-27-10-7-22/h11-12,19H,2-10,13-15H2,1H3
• InChIKey: YZHNKIZADTXCSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]morpholin-3-yl}-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]morpholin-3-yl}-1-(thiomorpholin-4-yl)ethanone
• 别名: 4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-[2-oxo-2-(4-thiomorpholinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0512795
• LogD (pH = 7.4): 2.2348065
• Log P: 2.3224878
• 摩尔折射率: 110.4495 cm^3
• 极化性: 42.772415 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.02
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5