2-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 482682
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1c(c(OC)ccc1)OCCN(C)C
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CN1Cc2ccccc2CC1C(=O)N
• InChI: InChI=1S/C22H29N3O3/c1-24(2)11-12-28-21-18(9-6-10-20(21)27-3)15-25-14-17-8-5-4-7-16(17)13-19(25)22(23)26/h4-10,19H,11-15H2,1-3H3,(H2,23,26)
• InChIKey: KSUMCUXTMIBXBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-{2-[2-(dimethylamino)ethoxy]-3-methoxybenzyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.75525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3476532
• LogD (pH = 7.4): 0.9377385
• Log P: 2.2653031
• 摩尔折射率: 111.1205 cm^3
• 极化性: 43.217342 Å^3
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.05
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 8