6,7-dimethoxy-2-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 484201
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(C(=O)N2CC(N3Cc4c(cc(c(c4)OC)OC)CC3)CCC2)c(nco1)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C(=O)c1ocnc1C
• InChI: InChI=1S/C21H27N3O4/c1-14-20(28-13-22-14)21(25)24-7-4-5-17(12-24)23-8-6-15-9-18(26-2)19(27-3)10-16(15)11-23/h9-10,13,17H,4-8,11-12H2,1-3H3
• InChIKey: CSSWYKPOBDPXOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-{1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-3-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4343233
• LogD (pH = 7.4): 1.0119193
• Log P: 1.1977291
• 摩尔折射率: 106.1871 cm^3
• 极化性: 40.293636 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.28
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 2