N-({3-[3-(dimethylamino)propoxy]-4-methoxyphenyl}methyl)-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide

• ChemBase编号: 621259
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: C(=O)(N(Cc1cnccc1)Cc1cc(c(cc1)OC)OCCCN(C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccc(cc1OCCCN(C)C)CN(C(=O)c1cccc2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C30H33N3O3/c1-32(2)17-8-18-36-29-19-23(14-15-28(29)35-3)21-33(22-24-9-7-16-31-20-24)30(34)27-13-6-11-25-10-4-5-12-26(25)27/h4-7,9-16,19-20H,8,17-18,21-22H2,1-3H3
• InChIKey: FUTVDSKGWKEJNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[3-(dimethylamino)propoxy]-4-methoxyphenyl}methyl)-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide
• IUPAC传统名: N-({3-[3-(dimethylamino)propoxy]-4-methoxyphenyl}methyl)-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide
• 别名: N-{3-[3-(dimethylamino)propoxy]-4-methoxybenzyl}-N-(3-pyridinylmethyl)-1-naphthamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.87340117
• LogD (pH = 7.4): 2.4012694
• Log P: 4.2552505
• 摩尔折射率: 144.2592 cm^3
• 极化性: 56.6085 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.72
• LOG S: -3.98
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9