N-methyl-5-(morpholin-4-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)furan-3-carboxamide

• ChemBase编号: 775733
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C21H26N2O3/c1-22(20-8-4-6-16-5-2-3-7-19(16)20)21(24)17-13-18(26-15-17)14-23-9-11-25-12-10-23/h2-3,5,7,13,15,20H,4,6,8-12,14H2,1H3
• InChIKey: MCBGGRGILFPPMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(morpholin-4-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)furan-3-carboxamide
• IUPAC传统名: N-methyl-5-(morpholin-4-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)furan-3-carboxamide
• 别名: N-methyl-5-(4-morpholinylmethyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4378204
• LogD (pH = 7.4): 2.761472
• Log P: 2.7676473
• 摩尔折射率: 101.7323 cm^3
• 极化性: 38.71549 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.48
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4