7-fluoro-1-methyl-2-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 459837
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: N1(C(=O)c2cc(oc2)CN2CCOCC2)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)C(C)N(CC2)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H23FN2O3/c1-14-19-11-17(21)3-2-15(19)4-5-23(14)20(24)16-10-18(26-13-16)12-22-6-8-25-9-7-22/h2-3,10-11,13-14H,4-9,12H2,1H3
• InChIKey: UQPOCLQELWCAKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-1-methyl-2-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 7-fluoro-1-methyl-2-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 7-fluoro-1-methyl-2-[5-(morpholin-4-ylmethyl)-3-furoyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0483406
• LogD (pH = 7.4): 2.3718486
• Log P: 2.3780198
• 摩尔折射率: 97.4953 cm^3
• 极化性: 36.6415 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.21
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3