N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 327925
• 分子式: C20H23ClN2OS
• 平均质量: 374.92742
• 单一同位素质量: 374.12196205
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCSCc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CSCCNC(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C20H23ClN2OS/c1-23-13-17-7-3-2-6-16(17)12-19(23)20(24)22-9-10-25-14-15-5-4-8-18(21)11-15/h2-8,11,19H,9-10,12-14H2,1H3,(H,22,24)
• InChIKey: LENDVQGVEROHLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-{2-[(3-chlorobenzyl)thio]ethyl}-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.865383
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.859412
• LogD (pH = 7.4): 4.0003037
• Log P: 4.078313
• 摩尔折射率: 107.0516 cm^3
• 极化性: 41.5796 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.81
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6