1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 316281
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(C(=O)N2CCN(c3c(cncc3)C)CCC2)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C22H27N3O2/c1-16-15-23-8-7-20(16)24-9-4-10-25(12-11-24)22(26)19-13-17-5-3-6-18(17)14-21(19)27-2/h7-8,13-15H,3-6,9-12H2,1-2H3
• InChIKey: OHROXWCECYRRPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2307353
• LogD (pH = 7.4): 2.2909338
• Log P: 3.215201
• 摩尔折射率: 108.5725 cm^3
• 极化性: 40.392647 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.39
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3