N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)naphthalene-1-carboxamide

• ChemBase编号: 346480
• 分子式: C29H33NO5
• 平均质量: 475.57602
• 单一同位素质量: 475.23587316
• SMILES: C(=O)(N(Cc1cc(OCC2(COC2)C)c(cc1)OC)CC1OCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)c1cccc2c1cccc2)CC1CCCO1
• InChI: InChI=1S/C29H33NO5/c1-29(18-33-19-29)20-35-27-15-21(12-13-26(27)32-2)16-30(17-23-9-6-14-34-23)28(31)25-11-5-8-22-7-3-4-10-24(22)25/h3-5,7-8,10-13,15,23H,6,9,14,16-20H2,1-2H3
• InChIKey: KRRNDQXBZKLPGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)naphthalene-1-carboxamide
• IUPAC传统名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)naphthalene-1-carboxamide
• 别名: N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-1-naphthamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3108997
• LogD (pH = 7.4): 4.3108997
• Log P: 4.3108997
• 摩尔折射率: 135.3553 cm^3
• 极化性: 53.639637 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.8
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 8