2-(4-methoxy-3-methylphenyl)-5-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 386709
• 分子式: C24H27NO3S
• 平均质量: 409.54108
• 单一同位素质量: 409.17116473
• SMILES: N1(c2c(SC(c3cc(c(cc3)OC)C)CC1)cccc2)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCC(Sc2c1cccc2)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C24H27NO3S/c1-17-14-18(8-11-22(17)27-3)23-12-13-25(21-6-4-5-7-24(21)29-23)15-19-9-10-20(28-19)16-26-2/h4-11,14,23H,12-13,15-16H2,1-3H3
• InChIKey: JRIZFYSYNMTLCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3-methylphenyl)-5-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(4-methoxy-3-methylphenyl)-5-{[5-(methoxymethyl)furan-2-yl]methyl}-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-{[5-(methoxymethyl)-2-furyl]methyl}-2-(4-methoxy-3-methylphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1108723
• LogD (pH = 7.4): 5.1108737
• Log P: 5.1108737
• 摩尔折射率: 120.4756 cm^3
• 极化性: 45.853275 Å^3
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.75
• LOG S: -6.53
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 4