1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 452528
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: N1(C(=O)CCc2c(ncs2)C)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H22N2O3S/c1-13-16(24-12-19-13)7-8-17(21)20-9-4-10-23-18-14(11-20)5-3-6-15(18)22-2/h3,5-6,12H,4,7-11H2,1-2H3
• InChIKey: NIPIEBYIHNGUHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 10-methoxy-5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9158067
• LogD (pH = 7.4): 1.9161358
• Log P: 1.9161401
• 摩尔折射率: 93.7556 cm^3
• 极化性: 36.03984 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 1.48
• LOG S: -2.99
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4